3-methyl-1-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-propylurea

• ChemBase编号: 760249
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N(CCC)C)ccc1)C
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1C)c1nncn1C)C
• InChI: InChI=1S/C15H21N5O/c1-5-9-19(3)15(21)17-13-8-6-7-12(11(13)2)14-18-16-10-20(14)4/h6-8,10H,5,9H2,1-4H3,(H,17,21)
• InChIKey: APJHFWKKXIJLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8867203
• LogD (pH = 7.4): 1.8870347
• Log P: 1.8870392
• 摩尔折射率: 96.8742 cm^3
• 极化性: 31.594812 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.21
• LOG S: -3.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4