2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 509819
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12n(nc(n1)CC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C)c(cc(n2)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)c1ccccc1)C)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H21N7O/c1-13-9-14(2)27-20(21-13)22-18(25-27)11-19(28)26(3)12-16-10-17(24-23-16)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,23,24)
• InChIKey: KBFSUVSAKACRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 118.7217 cm^3
• 极化性: 40.95408 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.51429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4956303
• LogD (pH = 7.4): 2.4956462
• Log P: 2.4956794