N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 743059
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C19H24N4O/c1-6-16-13(4)15-8-11(2)7-14(18(15)21-16)10-20-19(24)17-9-12(3)22-23(17)5/h7-9,21H,6,10H2,1-5H3,(H,20,24)
• InChIKey: GIXNVRJDJUKKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.401319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.098831
• LogD (pH = 7.4): 3.0989535
• Log P: 3.0989552
• 摩尔折射率: 108.8607 cm^3
• 极化性: 37.27164 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.12
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4