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

• ChemBase编号: 413519
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1n(cc(c1)CNC(=O)CCc1c(ncs1)C)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C14H20N4OS/c1-3-6-18-9-12(8-17-18)7-15-14(19)5-4-13-11(2)16-10-20-13/h8-10H,3-7H2,1-2H3,(H,15,19)
• InChIKey: FFMIEPGRFXFILN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4261537
• LogD (pH = 7.4): 1.426557
• Log P: 1.4265621
• 摩尔折射率: 91.2121 cm^3
• 极化性: 30.30379 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7