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

• ChemBase编号: 545604
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nn(c2c1c(Cl)ccc2)C)C1CCCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCc3c(C1)c(n[nH]3)C1CCCC1)nn2C
• InChI: InChI=1S/C20H24ClN5/c1-25-18-8-4-7-15(21)19(18)17(24-25)12-26-10-9-16-14(11-26)20(23-22-16)13-5-2-3-6-13/h4,7-8,13H,2-3,5-6,9-12H2,1H3,(H,22,23)
• InChIKey: NBXKSNKPYXSVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-({3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-methylindazole
• 别名: 5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-cyclopentyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.188901
• LogD (pH = 7.4): 3.486783
• Log P: 3.6070461
• 摩尔折射率: 116.9046 cm^3
• 极化性: 41.158268 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.39
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3