1-cyclohexyl-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one

• ChemBase编号: 579412
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(=O)N(CC1)C1CCCCC1)C
• Canonical SMILES: Cc1cc(N2CCN(C(=O)C2)C2CCCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N5O/c1-13-11-17(24-19(20-13)14(2)15(3)21-24)22-9-10-23(18(25)12-22)16-7-5-4-6-8-16/h11,16H,4-10,12H2,1-3H3
• InChIKey: MCYPHUJANFFAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• 别名: 1-cyclohexyl-4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.484724
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.37229
• LogD (pH = 7.4): 2.3726037
• Log P: 2.3726077
• 摩尔折射率: 108.4251 cm^3
• 极化性: 36.97957 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.85
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2