5-{[(1-hydroxycyclohexyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 847557
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)13-25-18-9-8-16(22-14-21(27)10-6-5-7-11-21)12-17(18)19(23-25)20(26)24(3)4/h15-16,22,27H,5-14H2,1-4H3
• InChIKey: NSVDOMFRRKSDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-isobutyl-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): -0.6613164
• LogD (pH = 7.4): 0.40109035
• Log P: 2.517517
• 摩尔折射率: 120.0168 cm^3
• 极化性: 41.738388 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: 1.65
• LOG S: -4.34
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5