5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 652979
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(CC(CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)(C)C)C
• InChI: InChI=1S/C22H35N5O2/c1-22(2,15-25(3)4)14-23-16-9-10-19-18(12-16)20(24-27(19)6)21(28)26(5)13-17-8-7-11-29-17/h7-8,11,16,23H,9-10,12-15H2,1-6H3
• InChIKey: VIHGBGBQAAQAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.621572
• LogD (pH = 7.4): -1.2026932
• Log P: 2.0752757
• 摩尔折射率: 127.7238 cm^3
• 极化性: 44.304745 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.77
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 7