N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 705890
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4S/c1-29-11-7-19(25)23-9-5-15(6-10-23)24-18(4-8-21-24)22-20(26)14-2-3-16-17(12-14)28-13-27-16/h2-4,8,12,15H,5-7,9-11,13H2,1H3,(H,22,26)
• InChIKey: DOFCEGCXQAIJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5172884
• LogD (pH = 7.4): 1.5173572
• Log P: 1.5173589
• 摩尔折射率: 122.3186 cm^3
• 极化性: 42.376358 Å^3
• 极化表面积: 85.69 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: 0.76
• LOG S: -4.62
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5