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

• ChemBase编号: 349538
• 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]c(c1)C)c1cc(C(=O)NCCn2cncc2)ccc1
• Canonical SMILES: Cc1[nH]nc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C17H20N6O3S/c1-13-9-15(22-21-13)11-20-27(25,26)16-4-2-3-14(10-16)17(24)19-6-8-23-7-5-18-12-23/h2-5,7,9-10,12,20H,6,8,11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: NOONMLMXRNNZPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864864
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43801275
• LogD (pH = 7.4): 0.02518017
• Log P: 0.09388625
• 摩尔折射率: 101.9557 cm^3
• 极化性: 38.60221 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: 0.23
• LOG S: -3.54
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 7