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

• ChemBase编号: 575427
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H22N4O/c1-4-7-14-11-15(20-19-14)12-21(2)18(23)17-10-13-8-5-6-9-16(13)22(17)3/h5-6,8-11H,4,7,12H2,1-3H3,(H,19,20)
• InChIKey: TZYZYLSPONADCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7903175
• LogD (pH = 7.4): 2.790457
• Log P: 2.790459
• 摩尔折射率: 92.843 cm^3
• 极化性: 35.66941 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.99
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5