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

• ChemBase编号: 337279
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(n3nccc3)ccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H22N4O2S/c1-23(21,22)18-11-15-6-9-19(13-15)12-14-4-2-5-16(10-14)20-8-3-7-17-20/h2-5,7-8,10,15,18H,6,9,11-13H2,1H3
• InChIKey: YXMWYHOAOLKCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.296683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1865575
• LogD (pH = 7.4): -0.419156
• Log P: 0.58311313
• 摩尔折射率: 91.5072 cm^3
• 极化性: 36.39815 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: 0.81
• LOG S: -1.32
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5