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

• ChemBase编号: 620566
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)CCc1nc(no1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-13-19(15(3)25(5)22-13)14(2)24(4)18(26)12-11-17-21-20(23-27-17)16-9-7-6-8-10-16/h6-10,14H,11-12H2,1-5H3
• InChIKey: ODLOWMBHWMCSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6657999
• LogD (pH = 7.4): 2.6677663
• Log P: 2.6677916
• 摩尔折射率: 126.7108 cm^3
• 极化性: 39.658165 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: 2.62
• LOG S: -4.12
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6