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

• ChemBase编号: 383264
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1nc(C)cc2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H22N6O/c1-13-9-10-14-6-5-7-15(18(14)21-13)22-19(26)20-12-17-24-23-16-8-3-2-4-11-25(16)17/h5-7,9-10H,2-4,8,11-12H2,1H3,(H2,20,22,26)
• InChIKey: YQHGTBLRPDNKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinolin-8-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-(2-methylquinolin-8-yl)-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-(2-methylquinolin-8-yl)-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: 11.852584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.557565
• LogD (pH = 7.4): 1.571515
• Log P: 1.5717105
• 摩尔折射率: 101.5525 cm^3
• 极化性: 38.568283 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.44
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3