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

• ChemBase编号: 547209
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(n3cnnc3)ncc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C17H20N8O2/c1-2-25-15(21-22-17(25)27)12-4-7-23(8-5-12)16(26)13-3-6-18-14(9-13)24-10-19-20-11-24/h3,6,9-12H,2,4-5,7-8H2,1H3,(H,22,27)
• InChIKey: NAEBOSUJTWBAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]piperidin-4-yl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23249836
• LogD (pH = 7.4): -0.23249768
• Log P: -0.23218186
• 摩尔折射率: 109.8001 cm^3
• 极化性: 36.093464 Å^3
• 极化表面积: 108.61 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: 1
• Log P: -1.39
• LOG S: -2.01
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 4