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

• ChemBase编号: 323635
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1(c(c2cn(c(c2)C#N)C)c(nc1)c1ccccc1)[C@@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](n1cnc(c1c1cn(c(c1)C#N)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H16N4O3/c1-21-9-13(7-14(21)8-19)17-16(12-5-3-2-4-6-12)20-11-22(17)15(10-23)18(24)25/h2-7,9,11,15,23H,10H2,1H3,(H,24,25)/t15-/m1/s1
• InChIKey: JKWBRQQVYBPMDB-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4284167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17633462
• LogD (pH = 7.4): -1.3324673
• Log P: 0.6008397
• 摩尔折射率: 91.0642 cm^3
• 极化性: 36.989986 Å^3
• 极化表面积: 104.07 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: 3.22
• LOG S: -4.27
• 极化表面积: 104.07 Å^2
• 可自由旋转的化学键: 5