N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 615883
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c(cc1CNC(=O)CCc1nnc(o1)Cc1cc(ccc1)C)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-5-4-6-15(9-13)11-19-22-21-18(26-19)8-7-17(25)20-12-16-10-14(2)24(3)23-16/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: QVDIVSBLYUGTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.2235372
• Log P: 1.2235388
• 摩尔折射率: 111.3838 cm^3
• 极化性: 37.06995 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.684164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2234168

Provided by Chembridge

• Log P: 0.07
• LOG S: -5.35
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1