N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 785065
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(c1)C)N1CCSCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-12-9-14(19-18-12)11-17-25(22,23)15-4-2-3-13(10-15)16(21)20-5-7-24-8-6-20/h2-4,9-10,17H,5-8,11H2,1H3,(H,18,19)
• InChIKey: GBHATVUTKCYEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.861876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77161777
• LogD (pH = 7.4): 0.7704663
• Log P: 0.77179414
• 摩尔折射率: 100.272 cm^3
• 极化性: 38.193714 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.51
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4