4-ethyl-3-{1-[2-(quinazolin-4-yloxy)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 833532
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COc2c3c(ncn2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H22N6O3/c1-2-25-17(22-23-19(25)27)13-7-9-24(10-8-13)16(26)11-28-18-14-5-3-4-6-15(14)20-12-21-18/h3-6,12-13H,2,7-11H2,1H3,(H,23,27)
• InChIKey: DMMLDRPHLIJLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.8265 cm^3
• 极化性: 39.833675 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2969503
• LogD (pH = 7.4): 1.2970071
• Log P: 1.2973236

Provided by Chembridge

• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.25