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

• ChemBase编号: 519512
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H23N7O2/c1-3-24-16(21-22-18(24)27)10-13-5-8-23(9-6-13)17(26)14-11-19-15-4-7-20-25(15)12(14)2/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,22,27)
• InChIKey: MBGUBRFRMKJFHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6561676
• LogD (pH = 7.4): 0.65590316
• Log P: 0.6562098
• 摩尔折射率: 110.9193 cm^3
• 极化性: 37.09087 Å^3
• 极化表面积: 95.2 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: 1
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4