1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 477006
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(c2n(cnn2)C)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)c2nncn2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H25N7/c1-5-15-9-16(25-17(20-15)12(2)13(3)22-25)24-8-6-7-14(10-24)18-21-19-11-23(18)4/h9,11,14H,5-8,10H2,1-4H3
• InChIKey: PJERXOIHWRADLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 5-ethyl-2,3-dimethyl-7-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0194707
• LogD (pH = 7.4): 2.0204217
• Log P: 2.020434
• 摩尔折射率: 110.4572 cm^3
• 极化性: 36.34842 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 3