3-(4-chlorophenyl)-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 407127
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(no2)c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H20ClN5O/c1-12-9-13(2)24(21-12)16-7-8-23(10-16)11-17-20-18(22-25-17)14-3-5-15(19)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3
• InChIKey: IJTZALQJJGKNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-chlorophenyl)-5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5831294
• LogD (pH = 7.4): 3.062459
• Log P: 3.2664783
• 摩尔折射率: 120.0599 cm^3
• 极化性: 37.443027 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.19
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4