N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 615957
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1cc(OCCc2c(ncs2)C)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N(Cc1cccc(c1)OCCc1scnc1C)CC1CCCO1
• InChI: InChI=1S/C25H30N4O3S/c1-17-23(33-16-26-17)10-12-32-19-6-2-5-18(13-19)14-29(15-20-7-4-11-31-20)25(30)24-21-8-3-9-22(21)27-28-24/h2,5-6,13,16,20H,3-4,7-12,14-15H2,1H3,(H,27,28)
• InChIKey: JGBUBTUQWBRTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6529202
• LogD (pH = 7.4): 3.6541634
• Log P: 3.6541793
• Molar Refractivity: 129.5504 cm^3
• Polarizability: 48.65813 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -6.45
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 9