2-amino-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 827582
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)c1cc2nc(sc2cc1)N)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1ccc2c(c1)nc(s2)N)C)C
• InChI: InChI=1S/C15H17N5OS/c1-9-11(8-20(3)18-9)7-19(2)14(21)10-4-5-13-12(6-10)17-15(16)22-13/h4-6,8H,7H2,1-3H3,(H2,16,17)
• InChIKey: GNQVKAWGQBDXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1,3-benzothiazole-5-carboxamide
• 别名: 2-amino-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.232044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5440842
• LogD (pH = 7.4): 1.5504104
• Log P: 1.5504916
• 摩尔折射率: 98.2817 cm^3
• 极化性: 33.19458 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.82
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3