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

• ChemBase编号: 498886
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cnc(nc2)c2ncccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H21N7O2/c1-2-26-17(23-24-19(26)28)13-6-9-25(10-7-13)18(27)14-11-21-16(22-12-14)15-5-3-4-8-20-15/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H,24,28)
• InChIKey: FVMSGQLCULLHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7673382
• LogD (pH = 7.4): 1.7670548
• Log P: 1.7673799
• 摩尔折射率: 113.0254 cm^3
• 极化性: 38.986637 Å^3
• 极化表面积: 103.68 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.27
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 4