2-{cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 714375
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: N(Cc1n(ccn1)C)(C(c1cc(c(cc1)F)C)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)C(N(C1CC1)Cc1nccn1C)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H20FN3O2/c1-11-9-12(3-6-14(11)18)16(17(22)23)21(13-4-5-13)10-15-19-7-8-20(15)2/h3,6-9,13,16H,4-5,10H2,1-2H3,(H,22,23)
• InChIKey: DYJADTXKHMYHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: {cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}(4-fluoro-3-methylphenyl)acetic acid
• 别名: {cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}(4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.883012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1790572
• LogD (pH = 7.4): 0.08687838
• Log P: 1.1869236
• 摩尔折射率: 84.6905 cm^3
• 极化性: 32.3056 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6