N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 738911
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CC(=O)NC(c1n(ncc1)C)CC)c1ccccc1
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-3-15(16-9-10-19-22(16)2)21-17(23)11-14-12-24-18(20-14)13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3,(H,21,23)
• InChIKey: JHXPKMRNKKSPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.409501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.108321
• LogD (pH = 7.4): 3.1085691
• Log P: 3.1085727
• 摩尔折射率: 116.3588 cm^3
• 极化性: 36.95079 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.49
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6