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

• ChemBase编号: 601193
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H20N4O/c1-9-5-13(16-14(6-9)11(3)12(4)19-16)8-18-17(22)15-7-10(2)20-21-15/h5-7,19H,8H2,1-4H3,(H,18,22)(H,20,21)
• InChIKey: ROKSTFUHCIFNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8720255
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.452569
• LogD (pH = 7.4): 2.451328
• Log P: 2.4527566
• 摩尔折射率: 89.1207 cm^3
• 极化性: 33.665535 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.28
• LOG S: -3.31
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3