5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 692441
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H20N6O3/c1-13-4-2-3-5-15(13)19(28)6-7-24(10-19)18(27)14-8-21-16(23-17(14)26)9-25-12-20-11-22-25/h2-5,8,11-12,28H,6-7,9-10H2,1H3,(H,21,23,26)
• InChIKey: OCWDFZIAKJQKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.768899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3704443
• LogD (pH = 7.4): 1.3704766
• Log P: 1.3706598
• 摩尔折射率: 114.4916 cm^3
• 极化性: 37.94719 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.33
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 4