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

• ChemBase编号: 598811
• 分子式: C18H19ClN6O2
• 平均质量: 386.83546
• 单一同位素质量: 386.12580156
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1n(ncc1)Cc1c(Cl)cccc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1Cl)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H19ClN6O2/c1-11(17-23-16(24-27-17)12-6-7-12)21-18(26)22-15-8-9-20-25(15)10-13-4-2-3-5-14(13)19/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,21,22,26)
• InChIKey: LEQWOLBALBZYKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3404353
• LogD (pH = 7.4): 3.3404944
• Log P: 3.3404958
• 摩尔折射率: 113.1417 cm^3
• 极化性: 37.73137 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.69
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6