4-hydroxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 347743
• 分子式: C19H18N8O2
• 平均质量: 390.39862
• 单一同位素质量: 390.15527186
• SMILES: n1(ncc(c1)CCNC(=O)c1c(nc(nc1)Cn1ncnc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H18N8O2/c28-18(16-9-22-17(25-19(16)29)11-26-13-20-12-24-26)21-7-6-14-8-23-27(10-14)15-4-2-1-3-5-15/h1-5,8-10,12-13H,6-7,11H2,(H,21,28)(H,22,25,29)
• InChIKey: PDYDUUHZTCCYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780523
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8301613
• LogD (pH = 7.4): 1.8302379
• Log P: 1.8304167
• 摩尔折射率: 118.9219 cm^3
• 极化性: 39.655243 Å^3
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.38
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 7