1-(2-methylpropyl)-5-(piperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 744171
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCCCC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H34N4O/c1-16(2)15-25-19-9-8-17(23-10-4-3-5-11-23)14-18(19)20(22-25)21(26)24-12-6-7-13-24/h16-17H,3-15H2,1-2H3
• InChIKey: PBKDPBSZPGZEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(piperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-(2-methylpropyl)-5-(piperidin-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-isobutyl-5-(1-piperidinyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.123091415
• LogD (pH = 7.4): 1.8382983
• Log P: 3.1237912
• 摩尔折射率: 117.7984 cm^3
• 极化性: 40.385994 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3