5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 583333
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC1CCN(CC1)Cc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C26H39N5O/c1-19(2)17-31-24-11-10-22(16-23(24)25(28-31)26(32)29(3)4)27-21-12-14-30(15-13-21)18-20-8-6-5-7-9-20/h5-9,19,21-22,27H,10-18H2,1-4H3
• InChIKey: CGOAIJXZSXOWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1-benzylpiperidin-4-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzyl-4-piperidinyl)amino]-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8064528
• LogD (pH = 7.4): 0.4329806
• Log P: 3.235859
• 摩尔折射率: 142.8844 cm^3
• 极化性: 50.399967 Å^3
• 极化表面积: 53.4 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: 1.95
• LOG S: -4.44
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6