3-(cyclopentylmethyl)-5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 488921
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc(n2c1cccc2)C)CN1Cc2c(n[nH]c2CC1)CC1CCCC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C21H27N5/c1-15-22-20(21-8-4-5-10-26(15)21)14-25-11-9-18-17(13-25)19(24-23-18)12-16-6-2-3-7-16/h4-5,8,10,16H,2-3,6-7,9,11-14H2,1H3,(H,23,24)
• InChIKey: SOSISNSOMKHSFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.757933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1321335
• LogD (pH = 7.4): 1.7927794
• Log P: 2.3060896
• 摩尔折射率: 106.1632 cm^3
• 极化性: 40.45563 Å^3
• 极化表面积: 49.22 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: 3.59
• LOG S: -3.81
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4