N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 440632
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1nc(no1)c1ccccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-13-16(14(2)24(4)21-13)10-11-18(25)23(3)12-17-20-19(22-26-17)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3
• InChIKey: NSRACYWHJRIWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.484236
• LogD (pH = 7.4): 2.4867241
• Log P: 2.4867558
• 摩尔折射率: 122.1936 cm^3
• 极化性: 37.820328 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6