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

• ChemBase编号: 504999
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N(Cc2cn(nc2)C(C)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)25-12-14(10-21-25)11-24(3)20(26)17-8-4-15(5-9-17)18-22-19(27-23-18)16-6-7-16/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3
• InChIKey: GJGNPXHBEFFJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methylbenzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1497986
• LogD (pH = 7.4): 3.1498682
• Log P: 3.1498692
• 摩尔折射率: 125.4803 cm^3
• 极化性: 38.797977 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6