3-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 611732
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c3c(onc3C)nc(c2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H22N6O3/c1-4-24-15(20-21-18(24)26)12-5-7-23(8-6-12)17(25)13-9-10(2)19-16-14(13)11(3)22-27-16/h9,12H,4-8H2,1-3H3,(H,21,26)
• InChIKey: FONVJPZYJHPZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidin-4-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]piperidin-4-yl}-4-ethyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3842678
• LogD (pH = 7.4): 0.38396156
• Log P: 0.38427344
• 摩尔折射率: 98.2273 cm^3
• 极化性: 36.910175 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.54
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 3