N-[(5-methylfuran-2-yl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide

• ChemBase编号: 841940
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H24N4O4S/c1-13-4-6-15(25-13)9-18-17(22)7-5-14-3-2-8-21(12-14)26(23,24)16-10-19-20-11-16/h4,6,10-11,14H,2-3,5,7-9,12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: WOCPNTFITQBMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.898461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5160407
• LogD (pH = 7.4): 0.51469594
• Log P: 0.5160618
• 摩尔折射率: 98.0498 cm^3
• 极化性: 37.791325 Å^3
• 极化表面积: 108.3 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: 2
• Log P: 1.17
• LOG S: -2.97
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 6