N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 325768
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H21N5OS/c22-16(18-8-13-11-4-3-5-12(11)19-20-13)14-9-17-15(23-14)10-21-6-1-2-7-21/h9H,1-8,10H2,(H,18,22)(H,19,20)
• InChIKey: VSYHWTHLRSYSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: 2-(1-pyrrolidinylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.293003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08336161
• LogD (pH = 7.4): 1.0873708
• Log P: 1.1410632
• Molar Refractivity: 91.1268 cm^3
• Polarizability: 33.88175 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.49
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5