1-[(5-ethylpyridin-2-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 394622
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C15H22N6O/c1-5-12-6-7-13(16-8-12)9-17-15(22)19-14-18-11(4)21(20-14)10(2)3/h6-8,10H,5,9H2,1-4H3,(H2,17,19,20,22)
• InChIKey: XEGSSVSHEGSLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.680166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9144394
• LogD (pH = 7.4): 1.9632397
• Log P: 1.9639235
• 摩尔折射率: 97.7017 cm^3
• 极化性: 31.800404 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -1.92
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5