1-(1-methyl-5-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 784949
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(cn(c(c1)CN(Cc1cc(c2nnn[nH]2)ccc1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H20N6O/c1-12(24)15-8-16(23(3)10-15)11-22(2)9-13-5-4-6-14(7-13)17-18-20-21-19-17/h4-8,10H,9,11H2,1-3H3,(H,18,19,20,21)
• InChIKey: YCZFPDHLXHTVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}pyrrol-3-yl)ethanone
• 别名: 1-[1-methyl-5-({methyl[3-(1H-tetrazol-5-yl)benzyl]amino}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 4.24091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2837049
• LogD (pH = 7.4): -0.03429409
• Log P: -0.2509153
• 摩尔折射率: 106.5113 cm^3
• 极化性: 35.5081 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6