1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 627767
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NC(Cc2ncccc2C)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C20H24N6O/c1-4-18-24-19(26-25-18)15-8-5-9-16(12-15)23-20(27)22-14(3)11-17-13(2)7-6-10-21-17/h5-10,12,14H,4,11H2,1-3H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: HUVOOCHSAGXJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.495285
• LogD (pH = 7.4): 2.6233084
• Log P: 2.6258175
• 摩尔折射率: 117.9275 cm^3
• 极化性: 40.291237 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.89
• LOG S: -2.17
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6