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

• ChemBase编号: 712646
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c3n(nc2)c(cc(n3)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H27N7O/c1-5-25-18(22-23(4)19(25)27)15-6-8-24(9-7-15)12-16-11-20-26-14(3)10-13(2)21-17(16)26/h10-11,15H,5-9,12H2,1-4H3
• InChIKey: CFFHVWYCCQZEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1144451
• LogD (pH = 7.4): 0.6585367
• Log P: 1.4660589
• 摩尔折射率: 115.5033 cm^3
• 极化性: 39.323135 Å^3
• 极化表面积: 69.34 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: -0.45
• LOG S: -2.82
• 极化表面积: 73.25 Å^2
• 可自由旋转的化学键: 4