N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 441425
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(n3cncc3)cccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H19N7O/c1-13(2)17-9-15(24-19-22-11-23-26(17)19)18(27)21-10-14-5-3-4-6-16(14)25-8-7-20-12-25/h3-9,11-13H,10H2,1-2H3,(H,21,27)
• InChIKey: GMQQJOHOHANZDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7725971
• LogD (pH = 7.4): 2.21504
• Log P: 2.2474134
• 摩尔折射率: 123.9143 cm^3
• 极化性: 38.327015 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5