3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 692691
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C16H22N4/c1-4-20-13(3)16(12(2)18-20)11-19-9-15(10-19)14-6-5-7-17-8-14/h5-8,15H,4,9-11H2,1-3H3
• InChIKey: LLPTVZGIZHMMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0586478
• LogD (pH = 7.4): 0.7005233
• Log P: 1.314132
• 摩尔折射率: 93.2448 cm^3
• 极化性: 31.044064 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: 0.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4