N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 859004
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc2nc(sc2cc1)C)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H16N4OS/c1-9-6-12(19(3)18-9)8-16-15(20)11-4-5-14-13(7-11)17-10(2)21-14/h4-7H,8H2,1-3H3,(H,16,20)
• InChIKey: PNDKROMIXZOMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.71
• 极化表面积: 59.81 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.61698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5135316
• LogD (pH = 7.4): 1.5145444
• Log P: 1.5145574
• 摩尔折射率: 93.5295 cm^3
• 极化性: 31.978638 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3