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

• ChemBase编号: 494377
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(ncc1)C)C(NC(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C14H20N4OS/c1-4-11(12-7-8-16-18(12)3)17-14(19)6-5-13-10(2)15-9-20-13/h7-9,11H,4-6H2,1-3H3,(H,17,19)
• InChIKey: RUJIQJIOQKVUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4058946
• LogD (pH = 7.4): 1.4063245
• Log P: 1.4063303
• 摩尔折射率: 90.7598 cm^3
• 极化性: 30.304281 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: 0.37
• LOG S: -1.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6