3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-[(2S)-oxolan-2-ylmethyl]benzamide

• ChemBase编号: 845312
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2OCCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H24N4O4S/c1-22-15(7-9-20-22)8-10-21-27(24,25)17-6-2-4-14(12-17)18(23)19-13-16-5-3-11-26-16/h2,4,6-7,9,12,16,21H,3,5,8,10-11,13H2,1H3,(H,19,23)/t16-/m0/s1
• InChIKey: VLEYAFXXTSDXOM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-[(2S)-oxolan-2-ylmethyl]benzamide
• IUPAC传统名: 3-{[2-(2-methylpyrazol-3-yl)ethyl]sulfamoyl}-N-[(2S)-oxolan-2-ylmethyl]benzamide
• 别名: 3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.882933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42801747
• LogD (pH = 7.4): 0.4268874
• Log P: 0.42815208
• 摩尔折射率: 113.6013 cm^3
• 极化性: 39.51779 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.51
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7