7-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 358926
• 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)c2cc3c(c(=O)n(cn3)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H22N6O3/c1-3-25-16(21-22-19(25)28)13-5-4-8-24(10-13)17(26)12-6-7-14-15(9-12)20-11-23(2)18(14)27/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,22,28)
• InChIKey: BCGJAWSFACZLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7190485
• LogD (pH = 7.4): 0.7186535
• Log P: 0.7193997
• 摩尔折射率: 105.063 cm^3
• 极化性: 37.931282 Å^3
• 极化表面积: 97.68 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: 1
• Log P: -2.02
• LOG S: -1.57
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 3