N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 351460
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1ccc(Cl)cc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1ccc(cc1)Cl)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H33ClN4O/c1-17(2)16-29-22-10-9-20(26-12-11-18-5-7-19(25)8-6-18)15-21(22)23(27-29)24(30)28-13-3-4-14-28/h5-8,17,20,26H,3-4,9-16H2,1-2H3
• InChIKey: QXHYTIKQCUQTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(4-chlorophenyl)ethyl]-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3004276
• LogD (pH = 7.4): 2.147526
• Log P: 4.5075564
• 摩尔折射率: 134.5341 cm^3
• 极化性: 46.967487 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6