N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 360702
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc2scnc2cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C15H16N4O2S/c1-19-13(5-6-17-19)12(8-21-2)18-15(20)10-3-4-11-14(7-10)22-9-16-11/h3-7,9,12H,8H2,1-2H3,(H,18,20)
• InChIKey: AGUVMTPFPLIDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7004385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2727392
• LogD (pH = 7.4): 1.2729118
• Log P: 1.2729139
• 摩尔折射率: 95.211 cm^3
• 极化性: 32.849342 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.2
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5