(2S)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 667293
• 分子式: C19H15N5O4
• 平均质量: 377.3535
• 单一同位素质量: 377.11240399
• SMILES: n1(nnc(c1)c1cnc(nc1)c1occc1)[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)c1cnc(nc1)c1ccco1)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H15N5O4/c25-14-5-3-12(4-6-14)8-16(19(26)27)24-11-15(22-23-24)13-9-20-18(21-10-13)17-2-1-7-28-17/h1-7,9-11,16,25H,8H2,(H,26,27)/t16-/m0/s1
• InChIKey: KDVZUOIXYWILDI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}-3-(4-hydroxyphenyl)propanoic acid
• 别名: (2S)-2-{4-[2-(2-furyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}-3-(4-hydroxyphenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6156516
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.87755555
• LogD (pH = 7.4): -0.6202394
• Log P: 2.7591922
• 摩尔折射率: 119.7273 cm^3
• 极化性: 38.83782 Å^3
• 极化表面积: 127.16 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: 8
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.15
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 6