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

• ChemBase编号: 844562
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(c(cc(n1)C(=O)N(C(c1c([nH]nc1C)C)C)C)C(C)C)ncn2
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C17H23N7O/c1-9(2)14-7-13(20-17-18-8-19-24(14)17)16(25)23(6)12(5)15-10(3)21-22-11(15)4/h7-9,12H,1-6H3,(H,21,22)
• InChIKey: OYXWPQJCHFXHRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7569053
• LogD (pH = 7.4): 1.7595813
• Log P: 1.7596155
• 摩尔折射率: 108.71 cm^3
• 极化性: 35.287277 Å^3
• 极化表面积: 92.07 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: 0.43
• LOG S: -2.06
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4