N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-1,3-benzothiazol-2-amine

• ChemBase编号: 747538
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc2c(s1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H20N4OS/c1-5-20-11(3)13(10(2)19-20)9-17-16-18-14-7-6-12(21-4)8-15(14)22-16/h6-8H,5,9H2,1-4H3,(H,17,18)
• InChIKey: BYNWBJWYCICNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-1,3-benzothiazol-2-amine
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-methoxy-1,3-benzothiazol-2-amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.455303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.945932
• LogD (pH = 7.4): 2.9528131
• Log P: 2.9529014
• 摩尔折射率: 101.2648 cm^3
• 极化性: 34.62459 Å^3
• 极化表面积: 51.97 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.86
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5