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

• ChemBase编号: 336755
• 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)NCCc1cnccc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1cccnc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H33N5O/c1-17(2)16-28-21-8-7-19(25-11-9-18-6-5-10-24-15-18)14-20(21)22(26-28)23(29)27-12-3-4-13-27/h5-6,10,15,17,19,25H,3-4,7-9,11-14,16H2,1-2H3
• InChIKey: LEUYRZYXOPAVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[2-(pyridin-3-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-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[2-(3-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): -0.51545423
• LogD (pH = 7.4): 0.4369853
• Log P: 2.6858392
• 摩尔折射率: 127.5724 cm^3
• 极化性: 44.208702 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: -4.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6