2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 726595
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(CC(=O)N(Cc2cscc2)Cc2cnccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N(Cc1cscc1)Cc1cccnc1)Cc1c(C)[nH]nc1C
• InChI: InChI=1S/C18H20N4OS/c1-13-17(14(2)21-20-13)8-18(23)22(11-16-5-7-24-12-16)10-15-4-3-6-19-9-15/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21)
• InChIKey: ZFMYBGFTBJWFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8228943
• LogD (pH = 7.4): 1.8971865
• Log P: 1.8982348
• 摩尔折射率: 96.5839 cm^3
• 极化性: 36.170612 Å^3
• 极化表面积: 61.88 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: 1.74
• LOG S: -1.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6