N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 412550
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1cn(nc1)C)CCOC)C(C)C)ncn2
• Canonical SMILES: COCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H23N7O2/c1-12(2)15-7-14(21-17-18-11-20-24(15)17)16(25)23(5-6-26-4)10-13-8-19-22(3)9-13/h7-9,11-12H,5-6,10H2,1-4H3
• InChIKey: BEKMROKJIGLJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 1.0888096
• 摩尔折射率: 120.8095 cm^3
• 极化性: 36.08837 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0887287
• LogD (pH = 7.4): 1.0888085

Provided by Chembridge

• Log P: -0.97
• LOG S: -2.29
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0