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

• ChemBase编号: 665903
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1n(nc(c1)C)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-13-10-15(20(2)19-13)12-18-26(23,24)16-5-3-4-14(11-16)17(22)21-6-8-25-9-7-21/h3-5,10-11,18H,6-9,12H2,1-2H3
• InChIKey: QBSWOMSAWUPIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.862572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.085289866
• LogD (pH = 7.4): 0.084814765
• Log P: 0.0861491
• 摩尔折射率: 109.0439 cm^3
• 极化性: 37.608833 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.61
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4