2,2-dimethyl-3-{[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propan-1-ol

• ChemBase编号: 695973
• 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)NCC(CO)(C)C)C(=O)N1CCCC1
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)12-25-18-8-7-16(22-13-21(3,4)14-26)11-17(18)19(23-25)20(27)24-9-5-6-10-24/h15-16,22,26H,5-14H2,1-4H3
• InChIKey: FREDISAJDUHXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propan-1-ol
• 别名: 3-{[1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9379233
• LogD (pH = 7.4): 0.1731138
• Log P: 2.23191
• 摩尔折射率: 120.2787 cm^3
• 极化性: 41.73838 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -4.19
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6