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

• ChemBase编号: 369521
• 分子式: C23H31ClN4O
• 平均质量: 414.97144
• 单一同位素质量: 414.21863931
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccc(Cl)cc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1)Cl)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H31ClN4O/c1-16(2)15-28-21-10-9-19(25-14-17-5-7-18(24)8-6-17)13-20(21)22(26-28)23(29)27-11-3-4-12-27/h5-8,16,19,25H,3-4,9-15H2,1-2H3
• InChIKey: MLFNKFVWTRWZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(4-chlorobenzyl)-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): 1.0802078
• LogD (pH = 7.4): 2.3209426
• Log P: 4.218895
• 摩尔折射率: 129.7791 cm^3
• 极化性: 45.203453 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: 3.48
• LOG S: -6.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5