N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-6-carboxamide

• ChemBase编号: 510371
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12n(ccc2ccc(C(=O)N(CCCc2cn(nc2)C)C)c1)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C18H22N4O/c1-20-10-8-15-6-7-16(11-17(15)20)18(23)21(2)9-4-5-14-12-19-22(3)13-14/h6-8,10-13H,4-5,9H2,1-3H3
• InChIKey: LCTWJSHAUGPDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-6-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]indole-6-carboxamide
• 别名: N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4791353
• LogD (pH = 7.4): 2.479238
• Log P: 2.4792395
• 摩尔折射率: 103.785 cm^3
• 极化性: 35.66436 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.33
• LOG S: -2.6
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5