2-(5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-cyclohexyl-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 626767
• 分子式: C17H20ClN7O
• 平均质量: 373.84
• 单一同位素质量: 373.14178598
• SMILES: c1(c2n(nc(n2)CC(=O)N)C2CCCCC2)c(c2n(n1)cc(cn2)C)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1nn2c(c1Cl)ncc(c2)C)C1CCCCC1
• InChI: InChI=1S/C17H20ClN7O/c1-10-8-20-16-14(18)15(23-24(16)9-10)17-21-13(7-12(19)26)22-25(17)11-5-3-2-4-6-11/h8-9,11H,2-7H2,1H3,(H2,19,26)
• InChIKey: ZBOUZOPXVWFVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-cyclohexyl-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-cyclohexyl-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.980549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.19619
• LogD (pH = 7.4): 3.196191
• Log P: 3.196191
• 摩尔折射率: 130.2316 cm^3
• 极化性: 37.480827 Å^3
• 极化表面积: 103.99 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: 0.96
• LOG S: -2.75
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 4