N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 603152
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1C(NC(=O)CCc1c(n(nc1C)C)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1onc(n1)c1ccccn1)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22N6O2/c1-11-14(13(3)24(4)22-11)8-9-16(25)20-12(2)18-21-17(23-26-18)15-7-5-6-10-19-15/h5-7,10,12H,8-9H2,1-4H3,(H,20,25)
• InChIKey: CYVBLQBQYVOEMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.434343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9264909
• LogD (pH = 7.4): 1.9289753
• Log P: 1.9290107
• 摩尔折射率: 119.2619 cm^3
• 极化性: 36.95304 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 1.0
• LOG S: -2.64
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6