3,5-dichloro-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyridine

• ChemBase编号: 366320
• 分子式: C12H12Cl2N4
• 平均质量: 283.15648
• 单一同位素质量: 282.04390176
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCc2c(C1)c[nH]n2)Cl
• InChI: InChI=1S/C12H12Cl2N4/c13-10-4-15-5-11(14)9(10)7-18-2-1-12-8(6-18)3-16-17-12/h3-5H,1-2,6-7H2,(H,16,17)
• InChIKey: WMBRRHIOLKZKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyridine
• IUPAC传统名: 3,5-dichloro-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyridine
• 别名: 5-[(3,5-dichloropyridin-4-yl)methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0512704
• LogD (pH = 7.4): 1.6718316
• Log P: 2.0034285
• 摩尔折射率: 73.0852 cm^3
• 极化性: 27.730066 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2