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

• ChemBase编号: 655036
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCNCC2)ccc1)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-21-13-14(11-19-21)12-20-26(24,25)16-5-2-4-15(10-16)17(23)22-8-3-6-18-7-9-22/h2,4-5,10-11,13,18,20H,3,6-9,12H2,1H3
• InChIKey: KFSSPQYHQNKBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.8909445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1005347
• LogD (pH = 7.4): -1.4680027
• Log P: -0.42206427
• 摩尔折射率: 111.1212 cm^3
• 极化性: 38.48606 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4