({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 341770
• 分子式: C22H20N6S
• 平均质量: 400.4994
• 单一同位素质量: 400.14701567
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H20N6S/c1-15-27-28-14-20(25-22(28)29-15)13-23-11-19-12-24-26-21(19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,12,14,23H,11,13H2,1H3,(H,24,26)
• InChIKey: MGAMDENNTDVQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: ({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.475564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0661192
• LogD (pH = 7.4): 3.7613163
• Log P: 4.254541
• 摩尔折射率: 136.976 cm^3
• 极化性: 46.39582 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.42
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6