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

• ChemBase编号: 542425
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nc3n(nc(c3)C)c(c2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H25N7O2/c1-5-25-17(22-23(4)19(25)28)14-7-6-8-24(11-14)18(27)15-10-13(3)26-16(20-15)9-12(2)21-26/h9-10,14H,5-8,11H2,1-4H3
• InChIKey: GMGODGPZUUOLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]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): 1.3642236
• LogD (pH = 7.4): 1.3644099
• Log P: 1.3644123
• 摩尔折射率: 115.3064 cm^3
• 极化性: 38.849148 Å^3
• 极化表面积: 86.41 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: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -2.19
• 极化表面积: 90.32 Å^2
• 可自由旋转的化学键: 3