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

• ChemBase编号: 827947
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)CC
• InChI: InChI=1S/C21H30N4O/c1-5-25(6-2)17-12-13-19-18(14-17)20(22-24(19)4)21(26)23(3)15-16-10-8-7-9-11-16/h7-11,17H,5-6,12-15H2,1-4H3
• InChIKey: NEQBLOZACJHIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(diethylamino)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(diethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-(diethylamino)-N,1-dimethyl-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): -0.30500588
• LogD (pH = 7.4): 1.0327017
• Log P: 3.0614135
• 摩尔折射率: 118.481 cm^3
• 极化性: 40.388966 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3