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

• ChemBase编号: 441303
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C(c2scnc2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-12-9-13(2)22(20-12)16-7-5-15(6-8-16)18(23)21(4)14(3)17-10-19-11-24-17/h5-11,14H,1-4H3
• InChIKey: QDKMSLKEQWUQOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6188877
• LogD (pH = 7.4): 2.6202512
• Log P: 2.6202686
• 摩尔折射率: 97.0566 cm^3
• 极化性: 36.652813 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.6
• LOG S: -3.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4