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

• ChemBase编号: 419951
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c12c(nn(c1CCC(C2)N(CC)CC)C)C(=O)NC
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NC)CC
• InChI: InChI=1S/C14H24N4O/c1-5-18(6-2)10-7-8-12-11(9-10)13(14(19)15-3)16-17(12)4/h10H,5-9H2,1-4H3,(H,15,19)
• InChIKey: WXWRJMMPARVUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2534192
• LogD (pH = 7.4): -0.91639525
• Log P: 1.1132643
• 摩尔折射率: 88.9717 cm^3
• 极化性: 28.957155 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.14
• LOG S: -2.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1