N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 780896
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N4O2S2/c1-17-9-13(7-15-17)11-18-5-4-12(10-18)8-16-22(19,20)14-3-2-6-21-14/h2-3,6-7,9,12,16H,4-5,8,10-11H2,1H3
• InChIKey: BMMAYAYJEGLZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.822281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0496848
• LogD (pH = 7.4): 0.5911649
• Log P: 0.7996307
• 摩尔折射率: 98.4636 cm^3
• 极化性: 34.342903 Å^3
• 极化表面积: 67.23 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: 0.38
• LOG S: -1.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5