1-(2-methoxyphenyl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 545714
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H16N6O2S/c1-11-21-23-10-13(20-17(23)26-11)8-18-16(24)12-7-19-22(9-12)14-5-3-4-6-15(14)25-2/h3-7,9-10H,8H2,1-2H3,(H,18,24)
• InChIKey: PORMGVDPNRUABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0807295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7124565
• LogD (pH = 7.4): 1.7141482
• Log P: 1.7141706
• 摩尔折射率: 118.9402 cm^3
• 极化性: 36.776478 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.01
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5