N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 593650
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1c(C)[nH]c2c1cc(C#N)cc2
• InChI: InChI=1S/C20H23N5O/c1-4-9-25-14(3)18(12-23-25)20(26)22-8-7-16-13(2)24-19-6-5-15(11-21)10-17(16)19/h5-6,10,12,24H,4,7-9H2,1-3H3,(H,22,26)
• InChIKey: YQOBLFIJVSWHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7218232
• LogD (pH = 7.4): 2.721867
• Log P: 2.7218678
• 摩尔折射率: 114.6842 cm^3
• 极化性: 39.25504 Å^3
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.89
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 6