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

• ChemBase编号: 694864
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cn1nccc1C)C
• Canonical SMILES: Cc1cc(CNC(=O)Cn2nccc2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H22N4O/c1-11-7-15(18-16(8-11)13(3)14(4)21-18)9-19-17(23)10-22-12(2)5-6-20-22/h5-8,21H,9-10H2,1-4H3,(H,19,23)
• InChIKey: NMQWNNZBXLRYNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402239
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5447004
• LogD (pH = 7.4): 2.5450191
• Log P: 2.5450232
• 摩尔折射率: 103.8458 cm^3
• 极化性: 35.724194 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: 2.69
• LOG S: -3.76
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4