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

• ChemBase编号: 737834
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C16H21N5O/c1-12-10-15(17)21(19-12)11-16(22)20-9-5-3-7-14(20)13-6-2-4-8-18-13/h2,4,6,8,10,14H,3,5,7,9,11,17H2,1H3
• InChIKey: NWNLBTSNONHEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 3-methyl-1-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5247093
• LogD (pH = 7.4): 0.5613508
• Log P: 0.5618289
• 摩尔折射率: 95.0276 cm^3
• 极化性: 32.10061 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.77
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3