5-(diethylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 581298
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)CC
• InChI: InChI=1S/C21H30N4O/c1-4-25(5-2)17-11-12-19-18(15-17)20(23-24(19)3)21(26)22-14-13-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3,(H,22,26)
• InChIKey: DOEYAMJSICKMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(diethylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(diethylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24026299
• LogD (pH = 7.4): 1.0968177
• Log P: 3.1263986
• 摩尔折射率: 118.3393 cm^3
• 极化性: 40.3911 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4