N-[1-(4-chlorophenyl)cyclobutyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 795090
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12n(c(cc(n1)C(=O)NC1(c3ccc(cc3)Cl)CCC1)C(C)C)ncn2
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C19H20ClN5O/c1-12(2)16-10-15(23-18-21-11-22-25(16)18)17(26)24-19(8-3-9-19)13-4-6-14(20)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,26)
• InChIKey: JNUVSOLBYZUIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.922195
• LogD (pH = 7.4): 3.9221954
• Log P: 3.9221954
• 摩尔折射率: 112.4725 cm^3
• 极化性: 37.9218 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4