3-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 648929
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)CCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N4OS/c1-15(18-14-23-26(16(18)2)17-8-4-3-5-9-17)24-21(27)12-13-22-25-19-10-6-7-11-20(19)28-22/h3-11,14-15H,12-13H2,1-2H3,(H,24,27)
• InChIKey: ZUUGADIMSNTNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.25015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.904363
• LogD (pH = 7.4): 3.9045582
• Log P: 3.9045606
• 摩尔折射率: 111.7244 cm^3
• 极化性: 44.487267 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6