4-ethyl-3-(1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 587811
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C17H21N7O3/c1-3-23-15(19-20-17(23)27)11-4-6-22(7-5-11)16(26)12-9-18-13-8-14(25)21-24(13)10(12)2/h8-9,11H,3-7H2,1-2H3,(H,20,27)(H,21,25)
• InChIKey: MUXBQDGKLLWSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 6-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.552256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.84371084
• LogD (pH = 7.4): -0.86915714
• Log P: -0.8430345
• 摩尔折射率: 108.0349 cm^3
• 极化性: 36.1201 Å^3
• 极化表面积: 109.71 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: 2
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 121.15 Å^2
• 可自由旋转的化学键: 3