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

• ChemBase编号: 372817
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H22N4O/c1-10-5-6-16-15(7-10)13(4)17(20-16)18(23)19-11(2)8-14-9-12(3)21-22-14/h5-7,9,11,20H,8H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: LZROFIGXJIESGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750432
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.648406
• LogD (pH = 7.4): 2.6497145
• Log P: 2.6497312
• 摩尔折射率: 93.1327 cm^3
• 极化性: 35.593693 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.65
• LOG S: -3.73
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4