1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 348104
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N7O2/c1-2-15-22-18(28-25-15)13-7-6-8-14(11-13)21-19(27)20-12-17-24-23-16-9-4-3-5-10-26(16)17/h6-8,11H,2-5,9-10,12H2,1H3,(H2,20,21,27)
• InChIKey: GEHMJQVVEWYCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.1822195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4205132
• LogD (pH = 7.4): 2.4208903
• Log P: 2.4208958
• 摩尔折射率: 118.0087 cm^3
• 极化性: 39.21982 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5