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

• ChemBase编号: 669534
• 分子式: C16H20ClN7O
• 平均质量: 361.8293
• 单一同位素质量: 361.14178598
• SMILES: c12n(c(cc(n1)C(=O)NCCn1nc(c(c1C)Cl)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H20ClN7O/c1-9(2)13-7-12(21-16-19-8-20-24(13)16)15(25)18-5-6-23-11(4)14(17)10(3)22-23/h7-9H,5-6H2,1-4H3,(H,18,25)
• InChIKey: OJHZBVLPZVPRBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9052515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.923799
• LogD (pH = 7.4): 1.9243261
• Log P: 1.924333
• 摩尔折射率: 118.8917 cm^3
• 极化性: 35.407326 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5