N-ethyl-5,7-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 677693
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(Cc1cn(nc1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1nnc2n1c(C)cc(n2)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H23N7O/c1-6-22(9-14-8-18-23(10-14)11(2)3)16(25)15-20-21-17-19-12(4)7-13(5)24(15)17/h7-8,10-11H,6,9H2,1-5H3
• InChIKey: SUHPBOOXBRKJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5,7-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1357652
• LogD (pH = 7.4): 0.13583526
• Log P: 0.13583615
• 摩尔折射率: 110.528 cm^3
• 极化性: 35.306053 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -3.42
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 3