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

• ChemBase编号: 586197
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(n3cnnc3)ncc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C18H22N8O2/c1-3-26-16(22-23(2)18(26)28)14-5-4-8-24(10-14)17(27)13-6-7-19-15(9-13)25-11-20-21-12-25/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3
• InChIKey: DYNYCWMFRVOFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14708966
• LogD (pH = 7.4): 0.14739774
• Log P: 0.14740166
• 摩尔折射率: 114.5428 cm^3
• 极化性: 37.92193 Å^3
• 极化表面积: 99.82 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: 0
• Log P: -2.88
• LOG S: -0.84
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 4