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

• ChemBase编号: 740985
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1ncccc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1ccccn1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H33N5O/c1-17(2)16-28-21-9-8-19(25-12-10-18-7-3-4-11-24-18)15-20(21)22(26-28)23(29)27-13-5-6-14-27/h3-4,7,11,17,19,25H,5-6,8-10,12-16H2,1-2H3
• InChIKey: ZZLOACGJSDSPKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47449633
• LogD (pH = 7.4): 0.59980154
• Log P: 2.7156625
• 摩尔折射率: 126.9946 cm^3
• 极化性: 44.20926 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6