4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 766336
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c([nH]cc1C)CN(Cc1ccc(C(=O)O)cc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H17N3O2/c1-10-7-15-13(16-10)9-17(2)8-11-3-5-12(6-4-11)14(18)19/h3-7H,8-9H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: UATPBCJELOHZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid
• 别名: 4-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.902738
• LogD (pH = 7.4): -1.4195701
• Log P: -0.8959066
• 摩尔折射率: 73.3428 cm^3
• 极化性: 27.87246 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3391562
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.84
• LOG S: -2.66
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4