4-hydroxy-2-(3-methylphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 859614
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(c(C(=O)NCc2n(cnn2)CCC)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C18H20N6O2/c1-3-7-24-11-21-23-15(24)10-20-17(25)14-9-19-16(22-18(14)26)13-6-4-5-12(2)8-13/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,20,25)(H,19,22,26)
• InChIKey: NTGYDJVKFDSQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(3-methylphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(3-methylphenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7819195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6112685
• LogD (pH = 7.4): 2.611214
• Log P: 2.6113904
• 摩尔折射率: 110.724 cm^3
• 极化性: 36.851986 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6