N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 347137
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2nc(cc2C)C)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-12-10-13(2)21(20-12)9-8-18-16(22)14-4-3-5-15(11-14)25(23,24)19-7-6-17/h3-5,10-11,19H,6-9H2,1-2H3,(H,18,22)
• InChIKey: UJVMIGQWYNPQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{[(2-fluoroethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.376018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63574046
• LogD (pH = 7.4): 0.6346912
• Log P: 0.6387712
• 摩尔折射率: 104.4215 cm^3
• 极化性: 35.53579 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7