4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 794802
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2nc(no2)COC)cc1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O3/c1-12-10-13(2)23(21-12)15-6-4-14(5-7-15)18(24)19-9-8-17-20-16(11-25-3)22-26-17/h4-7,10H,8-9,11H2,1-3H3,(H,19,24)
• InChIKey: KNXVCNJOMVVKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.40631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5225743
• LogD (pH = 7.4): 1.5238723
• Log P: 1.5238888
• 摩尔折射率: 98.4689 cm^3
• 极化性: 36.551773 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7