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

• ChemBase编号: 525357
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(CCc1ncccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCc1ccccn1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N5O/c1-3-13-28-21-10-9-19(26(2)16-11-18-8-4-5-12-24-18)17-20(21)22(25-28)23(29)27-14-6-7-15-27/h4-5,8,12,19H,3,6-7,9-11,13-17H2,1-2H3
• InChIKey: RGLDEABHMSVYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-propyl-N-[2-(pyridin-2-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-1-propyl-N-[2-(pyridin-2-yl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-methyl-1-propyl-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: 0
• LogD (pH = 5.5): -0.47292706
• LogD (pH = 7.4): 1.1288962
• Log P: 2.7337377
• 摩尔折射率: 127.8177 cm^3
• 极化性: 44.209255 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.32
• LOG S: -4.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5