1-(4-chloro-2-ethylphenyl)-3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 742648
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21ClN4O/c1-3-13-8-14(18)4-7-16(13)20-17(23)22(15-5-6-15)11-12-9-19-21(2)10-12/h4,7-10,15H,3,5-6,11H2,1-2H3,(H,20,23)
• InChIKey: RIEQVBGBHSRBPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5046148
• LogD (pH = 7.4): 3.5046937
• Log P: 3.5046952
• 摩尔折射率: 104.5653 cm^3
• 极化性: 34.78049 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: 2.94
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5