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

• ChemBase编号: 525050
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H21N7O/c1-14-8-12-27-18(24-25-20(27)22-14)19(28)23-17(16-6-4-3-5-7-16)9-11-26-13-10-21-15(26)2/h3-8,10,12-13,17H,9,11H2,1-2H3,(H,23,28)
• InChIKey: NEEFUHYKMHCJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.333043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7085936
• LogD (pH = 7.4): 0.059353903
• Log P: 0.30426624
• 摩尔折射率: 108.579 cm^3
• 极化性: 39.441475 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6