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

• ChemBase编号: 769584
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(c2nccc(c2)C)ccc1)C1CCCC1
• Canonical SMILES: Cc1ccnc(c1)n1cccc1CN1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C22H27N5/c1-16-8-10-23-21(13-16)27-11-4-7-18(27)14-26-12-9-20-19(15-26)22(25-24-20)17-5-2-3-6-17/h4,7-8,10-11,13,17H,2-3,5-6,9,12,14-15H2,1H3,(H,24,25)
• InChIKey: WCBOLBHQWNQYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.69642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5445569
• LogD (pH = 7.4): 4.0457287
• Log P: 4.2465177
• 摩尔折射率: 120.2186 cm^3
• 极化性: 41.390156 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.97
• LOG S: -4.21
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4