1,7-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 784189
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NC(c1n(ncc1)C)CC)C
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C18H22N4O/c1-5-14(15-9-10-19-22(15)4)20-18(23)16-11-13-8-6-7-12(2)17(13)21(16)3/h6-11,14H,5H2,1-4H3,(H,20,23)
• InChIKey: VXLDWZDFXDZTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-[1-(2-methylpyrazol-3-yl)propyl]indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.170525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.814752
• LogD (pH = 7.4): 2.8148532
• Log P: 2.8148544
• 摩尔折射率: 103.2713 cm^3
• 极化性: 35.588917 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 2.19
• LOG S: -3.33
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4