N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 482227
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CNS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H22N4O2S/c1-23(21,22)18-9-13-7-8-20(11-13)12-15-10-17-19-16(15)14-5-3-2-4-6-14/h2-6,10,13,18H,7-9,11-12H2,1H3,(H,17,19)
• InChIKey: JYWHERUHNGGTTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.296264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.904969
• LogD (pH = 7.4): -0.13482931
• Log P: 0.83455426
• 摩尔折射率: 91.5971 cm^3
• 极化性: 37.075706 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.92
• LOG S: -1.42
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5