4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase编号: 511442
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(sc2)C)cc1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C17H18N4OS/c1-11-8-12(2)21(20-11)16-6-4-14(5-7-16)17(22)18-9-15-10-23-13(3)19-15/h4-8,10H,9H2,1-3H3,(H,18,22)
• InChIKey: DXHHTZNZFBJURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.182707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.049806
• LogD (pH = 7.4): 2.0520856
• Log P: 2.0521147
• 摩尔折射率: 91.8755 cm^3
• 极化性: 34.7304 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4