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

• ChemBase编号: 492872
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1CN(C(=O)c1cc(Cn2nccc2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H18N6O2/c1-25(14-18-23-19(24-28-18)16-6-9-21-10-7-16)20(27)17-5-2-4-15(12-17)13-26-11-3-8-22-26/h2-12H,13-14H2,1H3
• InChIKey: FOBPLCHVOQWTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1241777
• LogD (pH = 7.4): 2.1248415
• Log P: 2.1248498
• 摩尔折射率: 126.2557 cm^3
• 极化性: 39.1 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6