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

• ChemBase编号: 727692
• 分子式: C14H16Cl2N4
• 平均质量: 311.20964
• 单一同位素质量: 310.07520189
• SMILES: n1(C2CN(C2)Cc2c(Cl)cncc2Cl)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H16Cl2N4/c1-9-3-10(2)20(18-9)11-6-19(7-11)8-12-13(15)4-17-5-14(12)16/h3-5,11H,6-8H2,1-2H3
• InChIKey: MFRUAELFLWDNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.207957
• LogD (pH = 7.4): 2.351641
• Log P: 2.3538141
• 摩尔折射率: 92.4882 cm^3
• 极化性: 31.244886 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.65
• LOG S: -2.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3