3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(2,2-diphenylethyl)urea

• ChemBase编号: 523627
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nn(c1C)C)NC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-21-18(23-24(14)2)22-19(25)20-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13H2,1-2H3,(H2,20,22,23,25)
• InChIKey: WVWJIXNQJMJTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1561882
• LogD (pH = 7.4): 3.156168
• Log P: 3.156189
• 摩尔折射率: 110.8928 cm^3
• 极化性: 36.824593 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: 3.52
• LOG S: -4.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5