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

• ChemBase编号: 694036
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nn3c(c2)nccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H21N7O2/c1-3-23-15(20-21(2)17(23)26)12-6-4-8-22(11-12)16(25)13-10-14-18-7-5-9-24(14)19-13/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3
• InChIKey: YGPXORWBOCAGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-3-yl]-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): 1.0334805
• LogD (pH = 7.4): 1.0334809
• Log P: 1.0334809
• 摩尔折射率: 105.5652 cm^3
• 极化性: 35.341164 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: -2.64
• LOG S: -0.85
• 极化表面积: 90.32 Å^2
• 可自由旋转的化学键: 3