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

• ChemBase编号: 348257
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)Cn1nccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N6O3/c1-23(12-16-21-17(22-27-16)13-4-2-7-19-10-13)18(25)15-6-5-14(26-15)11-24-9-3-8-20-24/h2-10H,11-12H2,1H3
• InChIKey: KFHCJHRWMQFCHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0501795
• LogD (pH = 7.4): 1.0559987
• Log P: 1.0560734
• 摩尔折射率: 118.5241 cm^3
• 极化性: 36.033096 Å^3
• 极化表面积: 103.08 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: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.8
• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 6