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

• ChemBase编号: 499905
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C19H20N6O3/c1-28-14-5-2-4-13(8-14)16-6-3-7-25(16)19(27)15-9-21-17(23-18(15)26)10-24-12-20-11-22-24/h2,4-5,8-9,11-12,16H,3,6-7,10H2,1H3,(H,21,23,26)
• InChIKey: QHWLSEDWBSSEIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.765027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0368853
• LogD (pH = 7.4): 2.036916
• Log P: 2.037101
• 摩尔折射率: 114.3763 cm^3
• 极化性: 38.07669 Å^3
• 极化表面积: 106.26 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: 7
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.98
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5