1-benzyl-N,N-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 667774
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N1CCC(CC1)C)C(=O)N(C)C
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H32N4O/c1-17-11-13-26(14-12-17)19-9-10-21-20(15-19)22(23(28)25(2)3)24-27(21)16-18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3
• InChIKey: GEUKUGDMAJOWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-(4-methyl-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3679514
• LogD (pH = 7.4): 2.025622
• Log P: 3.4851828
• 摩尔折射率: 125.6744 cm^3
• 极化性: 43.34498 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4