2-amino-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 631423
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1c(sc2c1c(cc(C(=O)NCc1n(nc(c1)C)C)c2)C)N
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cc(C)c2c(c1)sc(n2)N)C
• InChI: InChI=1S/C15H17N5OS/c1-8-4-10(6-12-13(8)18-15(16)22-12)14(21)17-7-11-5-9(2)19-20(11)3/h4-6H,7H2,1-3H3,(H2,16,18)(H,17,21)
• InChIKey: IIKYJYMTMYKWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.699494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7271868
• LogD (pH = 7.4): 1.7598054
• Log P: 1.760238
• 摩尔折射率: 98.3037 cm^3
• 极化性: 33.118122 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3