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

• ChemBase编号: 666671
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NCC1CN(Cc2cn(nc2)c2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-14-4-3-5-17(8-14)21-13-16(9-18-21)12-20-7-6-15(11-20)10-19-24(2,22)23/h3-5,8-9,13,15,19H,6-7,10-12H2,1-2H3
• InChIKey: XRDLZSBZHMBXQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.29541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0816036
• LogD (pH = 7.4): 0.6226549
• Log P: 1.0965345
• 摩尔折射率: 96.5484 cm^3
• 极化性: 38.16202 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