3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(quinolin-5-ylmethyl)urea

• ChemBase编号: 576610
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C16H18N6O/c1-3-22-11-18-15(20-22)19-16(23)21(2)10-12-6-4-8-14-13(12)7-5-9-17-14/h4-9,11H,3,10H2,1-2H3,(H,19,20,23)
• InChIKey: SJONEIVGJNFMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(quinolin-5-ylmethyl)urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(quinolin-5-ylmethyl)urea
• 别名: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-(quinolin-5-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.641595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9657462
• LogD (pH = 7.4): 1.9835684
• Log P: 1.983825
• 摩尔折射率: 100.6971 cm^3
• 极化性: 33.921238 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4