N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 662786
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(on1)CCC(=O)N(Cc1c2c(n[nH]1)CCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H23N5O2/c1-13-6-3-4-7-14(13)20-21-18(27-24-20)10-11-19(26)25(2)12-17-15-8-5-9-16(15)22-23-17/h3-4,6-7H,5,8-12H2,1-2H3,(H,22,23)
• InChIKey: IMWLXFXMRXIEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.661933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1181831
• LogD (pH = 7.4): 3.1189523
• Log P: 3.118962
• 摩尔折射率: 114.7109 cm^3
• 极化性: 38.93822 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.13
• LOG S: -2.83
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6