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

• ChemBase编号: 361912
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(Cc2nc(no2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)Cc2onc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6O/c1-5-16-11-18(25-19(21-16)12(2)13(3)22-25)24-8-6-15(7-9-24)10-17-20-14(4)23-26-17/h11,15H,5-10H2,1-4H3
• InChIKey: XVMGYHNYKYFYRJ-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}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 5-ethyl-2,3-dimethyl-7-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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): 3.4220264
• LogD (pH = 7.4): 3.4223394
• Log P: 3.4223433
• 摩尔折射率: 112.3591 cm^3
• 极化性: 37.376408 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4