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

• ChemBase编号: 538576
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(Cl)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29ClN4O/c1-2-11-27-20-10-9-17(24-15-16-7-3-4-8-19(16)23)14-18(20)21(25-27)22(28)26-12-5-6-13-26/h3-4,7-8,17,24H,2,5-6,9-15H2,1H3
• InChIKey: WVHGKABSSPSKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-chlorobenzyl)-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): 0.9281622
• LogD (pH = 7.4): 2.5267394
• Log P: 3.8539221
• 摩尔折射率: 125.3075 cm^3
• 极化性: 43.368057 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: 3.08
• LOG S: -5.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4