1-(3-chloro-4-methylphenyl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 431416
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)Cl)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21ClN4O2/c1-12-4-5-14(8-15(12)17)19-16(22)21(6-7-23-3)11-13-9-18-20(2)10-13/h4-5,8-10H,6-7,11H2,1-3H3,(H,19,22)
• InChIKey: VXRFAIFGQDYXJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5475063
• LogD (pH = 7.4): 2.547585
• Log P: 2.5475864
• 摩尔折射率: 103.7966 cm^3
• 极化性: 34.38595 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6