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

• ChemBase编号: 574345
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(nn(c1CCC(C2)N(C)C)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-19-18(23)17-15-11-14(21(2)3)9-10-16(15)22(20-17)12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)
• InChIKey: TUDDWMGSFUEOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0090915
• LogD (pH = 7.4): 0.6381349
• Log P: 2.1241217
• 摩尔折射率: 104.0871 cm^3
• 极化性: 34.861954 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: 1.65
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3