N-({1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 421714
• 分子式: C17H24N4O3S2
• 平均质量: 396.52746
• 单一同位素质量: 396.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2cn(nc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H24N4O3S2/c1-13(2)21-12-15(10-18-21)17(22)20-7-3-5-14(11-20)9-19-26(23,24)16-6-4-8-25-16/h4,6,8,10,12-14,19H,3,5,7,9,11H2,1-2H3
• InChIKey: LHXRCEWDBPENJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(1-isopropylpyrazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5604604
• LogD (pH = 7.4): 1.5456289
• Log P: 1.560666
• 摩尔折射率: 112.5611 cm^3
• 极化性: 39.382027 Å^3
• 极化表面积: 84.3 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4