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

• ChemBase编号: 502274
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H23N5O2/c1-13-9-16(18)22(20-13)11-17(23)21-8-4-6-15(10-21)24-12-14-5-2-3-7-19-14/h2-3,5,7,9,15H,4,6,8,10-12,18H2,1H3
• InChIKey: PNNOUJGGIUJQCY-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-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11289116
• LogD (pH = 7.4): -0.082303196
• Log P: -0.08190447
• 摩尔折射率: 101.395 cm^3
• 极化性: 34.647568 Å^3
• 极化表面积: 86.27 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: 0.34
• LOG S: -1.9
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5