N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 582982
• 分子式: C19H15N7O
• 平均质量: 357.3687
• 单一同位素质量: 357.13380814
• SMILES: n1c(n[nH]c1CNC(=O)c1cnc(nc1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N7O/c27-19(15-10-21-17(22-11-15)14-7-4-8-20-9-14)23-12-16-24-18(26-25-16)13-5-2-1-3-6-13/h1-11H,12H2,(H,23,27)(H,24,25,26)
• InChIKey: RFVSMPDCQJOTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.050658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0849228
• LogD (pH = 7.4): 2.0094318
• Log P: 2.0944371
• 摩尔折射率: 122.1638 cm^3
• 极化性: 38.39028 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 5