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

• ChemBase ID: 498662
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC1(O)CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C24H34N4O2/c1-27(2)23(29)22-20-15-19(25-17-24(30)13-7-4-8-14-24)11-12-21(20)28(26-22)16-18-9-5-3-6-10-18/h3,5-6,9-10,19,25,30H,4,7-8,11-17H2,1-2H3
• InChIKey: DGCDVHSMLVXWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18083885
• LogD (pH = 7.4): 0.883342
• Log P: 2.9976869
• Molar Refractivity: 130.8852 cm^3
• Polarizability: 45.80293 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.421446

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -5.11
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6