N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 706511
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(CCc1onc(n1)c1ccncc1)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-12-10-13(2)24(22-12)14(3)11-20-16(25)4-5-17-21-18(23-26-17)15-6-8-19-9-7-15/h6-10,14H,4-5,11H2,1-3H3,(H,20,25)
• InChIKey: OTVRERAYKPWHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.14
• 极化表面积: 98.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.044919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2639796
• LogD (pH = 7.4): 1.2672819
• Log P: 1.2673242
• 摩尔折射率: 119.1336 cm^3
• 极化性: 37.024384 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7