N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 818633
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCc2cn(nc2)CC)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C17H20N6O3S/c1-2-23-12-13(10-20-23)9-18-17(24)14-4-3-5-16(8-14)27(25,26)21-11-15-6-7-19-22-15/h3-8,10,12,21H,2,9,11H2,1H3,(H,18,24)(H,19,22)
• InChIKey: OHBKWPWVBAYTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49638999
• LogD (pH = 7.4): 0.4952186
• Log P: 0.49653915
• 摩尔折射率: 113.1301 cm^3
• 极化性: 38.591682 Å^3
• 极化表面积: 121.77 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: 3
• Log P: 0.46
• LOG S: -2.42
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 7