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

• ChemBase编号: 825902
• 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)C1CN(C(=O)COc2c3c(ncn2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H22N6O3/c1-2-25-17(22-23-19(25)27)13-6-5-9-24(10-13)16(26)11-28-18-14-7-3-4-8-15(14)20-12-21-18/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,27)
• InChIKey: SKBSDHBSWDPEOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4528524
• LogD (pH = 7.4): 1.4524846
• Log P: 1.4532311
• 摩尔折射率: 101.6725 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.28
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5