1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 409939
• Molecular Formular: C23H38N4O2
• Molecular Mass: 402.57342
• Monoisotopic Mass: 402.29947648
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC1(O)CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCC1(O)CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C23H38N4O2/c1-24-22(28)21-19-14-18(25-16-23(29)12-6-3-7-13-23)10-11-20(19)27(26-21)15-17-8-4-2-5-9-17/h17-18,25,29H,2-16H2,1H3,(H,24,28)
• InChIKey: OKSBNIRNYFNIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.015073405
• LogD (pH = 7.4): 1.0469805
• Log P: 3.163821
• Molar Refractivity: 127.1209 cm^3
• Polarizability: 44.692345 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.75
• LOG S: -5.38
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6