N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase编号: 654174
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: S(=O)(=O)(N(C(C(=O)NCc1n[nH]c(c1)c1ccccc1)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3S/c1-15(24(28(2,26)27)18-11-7-4-8-12-18)20(25)21-14-17-13-19(23-22-17)16-9-5-3-6-10-16/h3-13,15H,14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: LHFYPHVXHBBLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC传统名: N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• 别名: 2-[(methylsulfonyl)(phenyl)amino]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.510365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7108486
• LogD (pH = 7.4): 1.7108642
• Log P: 1.7108976
• 摩尔折射率: 107.7268 cm^3
• 极化性: 43.383774 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.45
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6