2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 754696
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H26N6O/c1-4-16-13(2)22-24(14(16)3)12-17(25)21-15-7-5-10-23(11-15)18-19-8-6-9-20-18/h6,8-9,15H,4-5,7,10-12H2,1-3H3,(H,21,25)
• InChIKey: VNUFBMRMNZPLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8906555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7110301
• LogD (pH = 7.4): 1.7152946
• Log P: 1.7153491
• 摩尔折射率: 109.4874 cm^3
• 极化性: 36.592266 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5