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

• ChemBase编号: 841627
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CN(C(=O)c1csc(n1)Cc1ccccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-15(10-19-22(13)3)11-21(2)18(23)16-12-24-17(20-16)9-14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: ZYAIEBZNWPQGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6249404
• LogD (pH = 7.4): 2.6251774
• Log P: 2.6251805
• 摩尔折射率: 107.5945 cm^3
• 极化性: 35.916992 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5