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

• ChemBase编号: 665979
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC1(O)CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCC1(O)CCCCC1)CC1CCCCC1)C
• InChI: InChI=1S/C24H40N4O2/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/h18-19,25,30H,3-17H2,1-2H3
• InChIKey: LBDUACHCBTYXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20866497
• LogD (pH = 7.4): 1.2710791
• Log P: 3.387497
• 摩尔折射率: 132.0176 cm^3
• 极化性: 46.532494 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.5
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6