N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 528025
• 分子式: C16H20FN5O3S
• 平均质量: 381.4251032
• 单一同位素质量: 381.12708875
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C16H20FN5O3S/c17-12-7-14(18-8-12)9-19-16(23)11-2-1-3-15(6-11)26(24,25)21-10-13-4-5-20-22-13/h1-6,12,14,18,21H,7-10H2,(H,19,23)(H,20,22)/t12-,14-/m0/s1
• InChIKey: OIPLEINYEIVLQM-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

Provided by Chembridge

• LOG S: -3.09
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 4
• Log P: -0.23

JChem

• 摩尔折射率: 94.4269 cm^3
• 极化性: 36.504128 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.907043
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.1698782
• LogD (pH = 7.4): -1.6493243
• Log P: -0.45691577