7-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 602487
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C18H17N7O/c1-12-8-10-25-16(22-23-18(25)20-12)17(26)21-14(13-6-4-3-5-7-13)15-19-9-11-24(15)2/h3-11,14H,1-2H3,(H,21,26)
• InChIKey: YTDIWIUQJJKXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 7-methyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 7-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18197714
• LogD (pH = 7.4): 0.2575329
• Log P: 0.26934966
• 摩尔折射率: 99.1986 cm^3
• 极化性: 35.76141 Å^3
• 极化表面积: 90.0 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: 1
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4