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

• ChemBase编号: 495195
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1CCN(C(=O)c1cc(Cn2nccc2)ccc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-14(2)18-21-17(22-26-18)8-11-23(3)19(25)16-7-4-6-15(12-16)13-24-10-5-9-20-24/h4-7,9-10,12,14H,8,11,13H2,1-3H3
• InChIKey: DNJSFONCQBYWLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.891566
• LogD (pH = 7.4): 2.8916876
• Log P: 2.891689
• 摩尔折射率: 111.5267 cm^3
• 极化性: 37.012703 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.41
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7