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

• ChemBase编号: 345183
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1c2c(n[nH]1)CCC2)C)c1occc1
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-23(11-14-12-5-2-6-13(12)20-21-14)17(24)9-3-8-16-19-18(22-26-16)15-7-4-10-25-15/h4,7,10H,2-3,5-6,8-9,11H2,1H3,(H,20,21)
• InChIKey: RXSQVGAVWYNHMP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.0942116
• LogD (pH = 7.4): 2.0949807
• Log P: 2.0949905
• 摩尔折射率: 106.6616 cm^3
• 极化性: 35.947918 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7