N-[(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 338250
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(n3nccc3)ccc(c2)C)CC1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(C1)CNS(=O)(=O)C)n1cccn1
• InChI: InChI=1S/C17H24N4O2S/c1-14-4-5-17(21-8-3-7-18-21)16(10-14)13-20-9-6-15(12-20)11-19-24(2,22)23/h3-5,7-8,10,15,19H,6,9,11-13H2,1-2H3
• InChIKey: ZQVOVCZWOKPVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• 别名: N-({1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.2979145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8608433
• LogD (pH = 7.4): -0.13084413
• Log P: 1.0965345
• 摩尔折射率: 96.5484 cm^3
• 极化性: 38.161205 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: 1.27
• LOG S: -1.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5