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

• ChemBase编号: 717827
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(Cc2cnccc2)ccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)Cc1cccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5/c1-5-17(6-1)21-19-15-25(11-8-20(19)23-24-21)14-18-7-3-10-26(18)13-16-4-2-9-22-12-16/h2-4,7,9-10,12,17H,1,5-6,8,11,13-15H2,(H,23,24)
• InChIKey: UDKGDAATCNIZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrrol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrrol-1-yl]methyl}pyridine
• 别名: 3-cyclobutyl-5-{[1-(pyridin-3-ylmethyl)-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: 14.696416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84746337
• LogD (pH = 7.4): 2.525729
• Log P: 2.7605848
• 摩尔折射率: 104.7786 cm^3
• 极化性: 39.53546 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -1.57
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5