N-(1-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 529273
• 分子式: C21H20N4O4S
• 平均质量: 424.4729
• 单一同位素质量: 424.12052614
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CSc1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4S/c26-20(22-9-15-6-7-18-19(8-15)29-14-28-18)12-25-11-16(10-23-25)24-21(27)13-30-17-4-2-1-3-5-17/h1-8,10-11H,9,12-14H2,(H,22,26)(H,24,27)
• InChIKey: DSRHNKGJOWEOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8726802
• LogD (pH = 7.4): 1.8726673
• Log P: 1.8726977
• 摩尔折射率: 125.4128 cm^3
• 极化性: 43.47547 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8