3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase ID: 631243
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(c(c[nH]n1)CNC(=O)CCc1n[nH]c2c1CCCC2)c1sccc1
• Canonical SMILES: O=C(NCc1c[nH]nc1c1cccs1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21N5OS/c24-17(8-7-15-13-4-1-2-5-14(13)21-22-15)19-10-12-11-20-23-18(12)16-6-3-9-25-16/h3,6,9,11H,1-2,4-5,7-8,10H2,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: LFFFJMHWNINFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• Synonyms: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.869123
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7054067
• LogD (pH = 7.4): 2.705622
• Log P: 2.7056248
• Molar Refractivity: 99.4169 cm^3
• Polarizability: 38.205654 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -3.91
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6