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

• ChemBase编号: 406425
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nn(c1CC)C)NC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-16-20-18(23-24(16)2)22-19(25)21-17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,3H2,1-2H3,(H2,21,22,23,25)
• InChIKey: FOUREKJMTCSFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8535264
• LogD (pH = 7.4): 3.853505
• Log P: 3.853527
• 摩尔折射率: 110.4809 cm^3
• 极化性: 36.820217 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.75
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5