N-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase编号: 846837
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-5-7-15(8-6-13)17-10-21-22-19(17)16-4-3-9-23(12-16)18(25)11-20-14(2)24/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: JIXPAXHWTRDXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.1033325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93133837
• LogD (pH = 7.4): 0.93140304
• Log P: 0.93140465
• 摩尔折射率: 97.5689 cm^3
• 极化性: 38.107204 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4