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

• ChemBase编号: 846287
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C(C)C)C)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H23N5O/c1-10(2)21-13(5)18-15(20-21)19-16(22)17-9-14-7-6-11(3)12(4)8-14/h6-8,10H,9H2,1-5H3,(H2,17,19,20,22)
• InChIKey: GVLXOYYRZKDYQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.168976
• LogD (pH = 7.4): 3.1689553
• Log P: 3.1689768
• 摩尔折射率: 100.821 cm^3
• 极化性: 32.60587 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4