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

• ChemBase编号: 550020
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(n3nnnc3C)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H22N8O2/c1-3-25-16(20-21-18(25)28)13-7-9-24(10-8-13)17(27)14-5-4-6-15(11-14)26-12(2)19-22-23-26/h4-6,11,13H,3,7-10H2,1-2H3,(H,21,28)
• InChIKey: CPSKBAPMFKLDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]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): 0.7488049
• LogD (pH = 7.4): 0.74849737
• Log P: 0.7488093
• 摩尔折射率: 104.8545 cm^3
• 极化性: 38.505505 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: 0.43
• LOG S: -2.36
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 4