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

• ChemBase编号: 647938
• 分子式: C18H21ClN6O2
• 平均质量: 388.85134
• 单一同位素质量: 388.14145162
• SMILES: c1(NC(=O)N(Cc2nc(on2)C)CC)n(ncc1C)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl)Cc1noc(n1)C
• InChI: InChI=1S/C18H21ClN6O2/c1-4-24(11-16-21-13(3)27-23-16)18(26)22-17-12(2)9-20-25(17)10-14-6-5-7-15(19)8-14/h5-9H,4,10-11H2,1-3H3,(H,22,26)
• InChIKey: LVZQLBGLFVSBIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.721009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1859303
• LogD (pH = 7.4): 3.1859798
• Log P: 3.1859808
• 摩尔折射率: 115.9351 cm^3
• 极化性: 38.367508 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.49
• LOG S: -4.16
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6