2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 858262
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H21N5O2/c1-12-9-15(18)22(20-12)11-16(23)21-8-4-5-13(10-21)17(24)14-6-2-3-7-19-14/h2-3,6-7,9,13H,4-5,8,10-11,18H2,1H3
• InChIKey: JDCSZPMVCUYKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.282602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039222155
• LogD (pH = 7.4): 0.062366184
• Log P: 0.06266898
• 摩尔折射率: 100.7229 cm^3
• 极化性: 34.02386 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.27
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4