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

• ChemBase编号: 439831
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCc1nnc(o1)CCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-15-14-16(2)25(24-15)13-12-21-18(26)9-11-20-23-22-19(27-20)10-8-17-6-4-3-5-7-17/h3-7,14H,8-13H2,1-2H3,(H,21,26)
• InChIKey: YCVYWBQKGZMVHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.934833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2788526
• LogD (pH = 7.4): 1.2817944
• Log P: 1.2818321
• 摩尔折射率: 115.5337 cm^3
• 极化性: 38.91375 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -5.69
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9