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

• ChemBase编号: 699895
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1nn2c(n1)nccc2)C
• InChI: InChI=1S/C19H19N7O/c1-13-10-14(2)26(22-13)16-7-4-6-15(11-16)12-24(3)18(27)17-21-19-20-8-5-9-25(19)23-17/h4-11H,12H2,1-3H3
• InChIKey: NEFGKVASKYWFED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4133482
• LogD (pH = 7.4): 2.4146454
• Log P: 2.414662
• 摩尔折射率: 114.8531 cm^3
• 极化性: 38.243805 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4