N-methyl-2-(4-methyl-1H-pyrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 730968
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(C(C(=O)N(Cc2nc(sc2)c2ccccc2)C)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-9-19-22(10-13)14(2)18(23)21(3)11-16-12-24-17(20-16)15-7-5-4-6-8-15/h4-10,12,14H,11H2,1-3H3
• InChIKey: DMUAPSWBUYHNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1H-pyrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-2-(4-methylpyrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: N-methyl-2-(4-methyl-1H-pyrazol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0909884
• LogD (pH = 7.4): 3.0911899
• Log P: 3.0911925
• 摩尔折射率: 116.5971 cm^3
• 极化性: 36.95576 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: 3.05
• LOG S: -4.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5