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

• ChemBase编号: 769379
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C16H21ClN4O/c1-12-14(17)7-4-8-15(12)19-16(22)20(2)9-5-6-13-10-18-21(3)11-13/h4,7-8,10-11H,5-6,9H2,1-3H3,(H,19,22)
• InChIKey: LEHHJGFEPBRORF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.331003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.327688
• LogD (pH = 7.4): 3.32779
• Log P: 3.327792
• 摩尔折射率: 102.1091 cm^3
• 极化性: 33.67102 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5