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

• ChemBase编号: 685961
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(N2CCN(CC2)C)cccc1)C1CCCC1
• Canonical SMILES: CN1CCN(CC1)c1ccccc1CN1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C23H33N5/c1-26-12-14-28(15-13-26)22-9-5-4-8-19(22)16-27-11-10-21-20(17-27)23(25-24-21)18-6-2-3-7-18/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3,(H,24,25)
• InChIKey: BHIUXVOFDRLNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9199649
• LogD (pH = 7.4): 2.4691663
• Log P: 3.429955
• 摩尔折射率: 117.8696 cm^3
• 极化性: 44.369484 Å^3
• 极化表面积: 38.4 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: 3.11
• LOG S: -3.62
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4