N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 404995
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cnc(nc1O)Cn1ncnc1)C)C
• InChI: InChI=1S/C17H22N8O2/c1-5-25-12(4)15(11(3)23-25)10(2)21-16(26)13-6-19-14(22-17(13)27)7-24-9-18-8-20-24/h6,8-10H,5,7H2,1-4H3,(H,21,26)(H,19,22,27)
• InChIKey: YYFMJLRFTQJZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.774373
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.019988
• LogD (pH = 7.4): 1.021868
• Log P: 1.0220726
• 摩尔折射率: 123.6172 cm^3
• 极化性: 36.572865 Å^3
• 极化表面积: 123.64 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: 7
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 6