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

• ChemBase编号: 611041
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c3n(nc2)c(cc(n3)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H27N7O/c1-5-25-18(22-23(4)19(25)27)15-7-6-8-24(11-15)12-16-10-20-26-14(3)9-13(2)21-17(16)26/h9-10,15H,5-8,11-12H2,1-4H3
• InChIKey: FLHVCJQTAHNXNA-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-3-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-3-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-3-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): -0.18256892
• LogD (pH = 7.4): 1.3652934
• Log P: 1.6219664
• 摩尔折射率: 115.3493 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: -0.35
• LOG S: -2.9
• 极化表面积: 73.25 Å^2
• 可自由旋转的化学键: 4