2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6-methylpyridine

• ChemBase编号: 463801
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ccc1)C)C1CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C16H20N4/c1-11-3-2-4-13(17-11)9-20-8-7-15-14(10-20)16(19-18-15)12-5-6-12/h2-4,12H,5-10H2,1H3,(H,18,19)
• InChIKey: IGWFJAGJBCHIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-6-methylpyridine
• 别名: 3-cyclopropyl-5-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15407059
• LogD (pH = 7.4): 1.3591263
• Log P: 1.5808239
• 摩尔折射率: 80.1013 cm^3
• 极化性: 30.391645 Å^3
• 极化表面积: 44.81 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: 1.62
• LOG S: -0.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3