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

• ChemBase编号: 730644
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1cc2scnc2cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)scn2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H24N4O2S/c1-5-23-14(3)16(13(2)21-23)11-22(8-9-25-4)19(24)15-6-7-17-18(10-15)26-12-20-17/h6-7,10,12H,5,8-9,11H2,1-4H3
• InChIKey: DDBGKNPEPROZLL-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]-N-(2-methoxyethyl)-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,3-benzothiazole-6-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2025497
• LogD (pH = 7.4): 2.204536
• Log P: 2.2045612
• 摩尔折射率: 115.0498 cm^3
• 极化性: 40.045444 Å^3
• 极化表面积: 60.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 60.25 Å^2