(2R)-2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

• ChemBase编号: 777905
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](C(=O)O)CO)c(nn(c1)CC)C
• Canonical SMILES: OC[C@@H](n1cnc(c1c1cn(nc1C)CC)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-3-21-9-14(12(2)20-21)17-16(13-7-5-4-6-8-13)19-11-22(17)15(10-23)18(24)25/h4-9,11,15,23H,3,10H2,1-2H3,(H,24,25)/t15-/m1/s1
• InChIKey: IIJGPHWXGWBMBT-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid
• IUPAC传统名: (2R)-2-[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]-3-hydroxypropanoic acid
• 别名: (2R)-2-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

理论计算性质

JChem

• Acid pKa: 4.0038304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24264227
• LogD (pH = 7.4): -1.3752476
• Log P: 0.52421707
• 摩尔折射率: 104.0531 cm^3
• 极化性: 37.86424 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.0
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6