3-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 687405
• 分子式: C18H22ClN7O
• 平均质量: 387.86658
• 单一同位素质量: 387.15743604
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN7O/c1-3-25-12-21-23-16(25)8-9-20-18(27)22-17-10-13(2)24-26(17)11-14-6-4-5-7-15(14)19/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,20,22,27)
• InChIKey: PNTLLSVNIMNKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 3-{2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.293998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.613689
• LogD (pH = 7.4): 1.6143316
• Log P: 1.6143404
• 摩尔折射率: 118.1153 cm^3
• 极化性: 39.160896 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.09
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7