3-(azetidine-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 821316
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N(Cc1n[nH]c(c1)C1CC1)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c(c1)C1CC1)C)N1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-21(12-15-11-17(20-19-15)13-6-7-13)26(24,25)16-5-2-4-14(10-16)18(23)22-8-3-9-22/h2,4-5,10-11,13H,3,6-9,12H2,1H3,(H,19,20)
• InChIKey: AZODYKNTMKUMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 14.057453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9463983
• LogD (pH = 7.4): 0.946514
• Log P: 0.94651556
• 摩尔折射率: 99.8984 cm^3
• 极化性: 38.073837 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5