5-(cyclopentylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 749753
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCC1)C)NCc1cccs1
• InChI: InChI=1S/C19H26N4OS/c1-23-17-9-8-14(21-13-5-2-3-6-13)11-16(17)18(22-23)19(24)20-12-15-7-4-10-25-15/h4,7,10,13-14,21H,2-3,5-6,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: WQUIEVLIQNKNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclopentylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(cyclopentylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(cyclopentylamino)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21091259
• LogD (pH = 7.4): 0.48303205
• Log P: 3.0086567
• Molar Refractivity: 112.0955 cm^3
• Polarizability: 38.320255 Å^3
• Polar Surface Area: 58.95 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: 3.1
• LOG S: -5.09
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5