2-[({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 858374
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)OCc1ccccn1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-24-19(12-18(22-24)15(2)3)20(25)23-11-7-9-17(13-23)26-14-16-8-5-6-10-21-16/h5-6,8,10,12,15,17H,4,7,9,11,13-14H2,1-3H3
• InChIKey: DKJBENAORZCSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-({[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-[({1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.349453
• LogD (pH = 7.4): 2.3575568
• Log P: 2.3576612
• 摩尔折射率: 112.4404 cm^3
• 极化性: 38.731598 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6