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

• ChemBase编号: 601388
• 分子式: C23H26ClN5
• 平均质量: 407.93904
• 单一同位素质量: 407.18767354
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)C)C1(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C23H26ClN5/c1-16-25-12-17(13-26-16)14-29-11-8-21-20(15-29)22(28-27-21)23(9-2-3-10-23)18-4-6-19(24)7-5-18/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,27,28)
• InChIKey: XUOUPYPFSTZTSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4485502
• LogD (pH = 7.4): 4.019073
• Log P: 4.293608
• 摩尔折射率: 128.5748 cm^3
• 极化性: 44.63206 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4