1-(2-chloro-4,6-dimethylphenyl)-3-methyl-3-[(3-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 485952
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N(Cc1c(n[nH]c1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)N(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C15H19ClN4O/c1-9-5-10(2)14(13(16)6-9)18-15(21)20(4)8-12-7-17-19-11(12)3/h5-7H,8H2,1-4H3,(H,17,19)(H,18,21)
• InChIKey: ANNDQFWECLQQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4,6-dimethylphenyl)-3-methyl-3-[(3-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2-chloro-4,6-dimethylphenyl)-3-methyl-3-[(3-methyl-1H-pyrazol-4-yl)methyl]urea
• 别名: N'-(2-chloro-4,6-dimethylphenyl)-N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.368797
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1146953
• LogD (pH = 7.4): 3.1156607
• Log P: 3.1156776
• 摩尔折射率: 87.1698 cm^3
• 极化性: 31.770891 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.76
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3