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

• ChemBase编号: 836114
• 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(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H23N5O2/c1-13-8-16(18)22(20-13)11-17(23)21-7-3-5-15(10-21)24-12-14-4-2-6-19-9-14/h2,4,6,8-9,15H,3,5,7,10-12,18H2,1H3
• InChIKey: HINRYCZAVYVIFC-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-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[3-(pyridin-3-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): -0.24637224
• LogD (pH = 7.4): -0.16449696
• Log P: -0.16337636
• 摩尔折射率: 101.9172 cm^3
• 极化性: 34.64647 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