N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 409619
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C19H24N4O/c1-11-7-12(2)17-16(8-11)13(3)18(21-17)19(24)22(5)10-15-9-20-23(6)14(15)4/h7-9,21H,10H2,1-6H3
• InChIKey: MFMUTFDQFVLCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1819212
• LogD (pH = 7.4): 3.182157
• Log P: 3.1821601
• 摩尔折射率: 109.6831 cm^3
• 极化性: 37.276344 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.15
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3