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

• ChemBase编号: 513274
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(Cl)ccc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccc(c1)Cl)C(=O)N(C)C)C
• InChI: InChI=1S/C21H29ClN4O/c1-14(2)13-26-19-9-8-17(23-12-15-6-5-7-16(22)10-15)11-18(19)20(24-26)21(27)25(3)4/h5-7,10,14,17,23H,8-9,11-13H2,1-4H3
• InChIKey: JKYHDBWZEWMCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-chlorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3-chlorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-chlorobenzyl)amino]-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6819376
• LogD (pH = 7.4): 1.9476874
• Log P: 3.8130975
• 摩尔折射率: 122.2381 cm^3
• 极化性: 42.25002 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5