3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrrol-1-yl)benzonitrile

• ChemBase编号: 362738
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: n1(c(CN(Cc2ncc[nH]2)C)ccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cccc1CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H17N5/c1-21(13-17-19-7-8-20-17)12-16-6-3-9-22(16)15-5-2-4-14(10-15)11-18/h2-10H,12-13H2,1H3,(H,19,20)
• InChIKey: QPNFCDVPZOEJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrrol-1-yl)benzonitrile
• IUPAC传统名: 3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}pyrrol-1-yl)benzonitrile
• 别名: 3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrrol-1-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 12.618454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.284887
• LogD (pH = 7.4): 2.2593818
• Log P: 2.331428
• 摩尔折射率: 96.8466 cm^3
• 极化性: 33.61684 Å^3
• 极化表面积: 60.64 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.29
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 5