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

• ChemBase编号: 521817
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(on2)C2OCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N5O3/c1-12-10-13(2)24(22-12)15-7-5-14(6-8-15)18(25)20-11-17-21-19(27-23-17)16-4-3-9-26-16/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,20,25)
• InChIKey: KQVJRFKDFBTDLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8815793
• LogD (pH = 7.4): 1.8828771
• Log P: 1.8828937
• 摩尔折射率: 101.0558 cm^3
• 极化性: 37.66647 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5