N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 794848
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(c(s1)C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H24N4OS/c1-10-13(4)22-16(18-10)8-9-17-15(21)7-6-14-11(2)19-20(5)12(14)3/h6-9H2,1-5H3,(H,17,21)
• InChIKey: RSSVDJOLVPIYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.485522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6980742
• LogD (pH = 7.4): 1.7017173
• Log P: 1.7017639
• 摩尔折射率: 100.8253 cm^3
• 极化性: 33.743374 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: 2.06
• LOG S: -3.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6