N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase编号: 395206
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C(c4ccccc4)OC)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H28N4O4/c1-16-15-20(17(2)32-16)24(30)27-13-10-19(11-14-27)28-21(9-12-25-28)26-23(29)22(31-3)18-7-5-4-6-8-18/h4-9,12,15,19,22H,10-11,13-14H2,1-3H3,(H,26,29)
• InChIKey: JWJGUHAVRFDKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• 别名: N-{1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1375885
• LogD (pH = 7.4): 2.1376553
• Log P: 2.137658
• 摩尔折射率: 133.0946 cm^3
• 极化性: 45.476837 Å^3
• 极化表面积: 89.6 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -6.03
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5