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

• ChemBase编号: 527191
• 分子式: C23H31ClN4O
• 平均质量: 414.97144
• 单一同位素质量: 414.21863931
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCc1cc(Cl)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCc1cccc(c1)Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C23H31ClN4O/c1-2-12-28-21-9-8-19(25-11-10-17-6-5-7-18(24)15-17)16-20(21)22(26-28)23(29)27-13-3-4-14-27/h5-7,15,19,25H,2-4,8-14,16H2,1H3
• InChIKey: VPYMJZMEHTWZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-propyl-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): 0.9380174
• LogD (pH = 7.4): 1.8104453
• Log P: 4.1425834
• 摩尔折射率: 130.0625 cm^3
• 极化性: 45.12987 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: 3.0
• LOG S: -6.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5