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

• ChemBase编号: 730278
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c3n(nc2)cc(cn3)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H23N7O2/c1-4-24-15(21-22(3)18(24)27)13-5-7-23(8-6-13)17(26)14-10-20-25-11-12(2)9-19-16(14)25/h9-11,13H,4-8H2,1-3H3
• InChIKey: BWJGGKOONVCNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-4-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): 1.0051413
• LogD (pH = 7.4): 1.0051445
• Log P: 1.0051445
• 摩尔折射率: 111.1324 cm^3
• 极化性: 37.096592 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: -2.99
• LOG S: -0.65
• 极化表面积: 90.32 Å^2
• 可自由旋转的化学键: 3