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

• ChemBase ID: 602767
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCCCC1)C)NCc1cccs1
• InChI: InChI=1S/C21H30N4OS/c1-25-19-11-10-16(23-15-7-4-2-3-5-8-15)13-18(19)20(24-25)21(26)22-14-17-9-6-12-27-17/h6,9,12,15-16,23H,2-5,7-8,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: PAAJAOMCRWRUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67130464
• LogD (pH = 7.4): 1.2454693
• Log P: 3.8977942
• Molar Refractivity: 121.2975 cm^3
• Polarizability: 41.997517 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: 4.21
• LOG S: -5.91
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5