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

• ChemBase编号: 691618
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c2c(n1)cccn2)C)CN1Cc2c(n[nH]c2CC1)CC1CCCCC1
• Canonical SMILES: Cn1c(CN2CCc3c(C2)c(n[nH]3)CC2CCCCC2)nc2c1nccc2
• InChI: InChI=1S/C21H28N6/c1-26-20(23-18-8-5-10-22-21(18)26)14-27-11-9-17-16(13-27)19(25-24-17)12-15-6-3-2-4-7-15/h5,8,10,15H,2-4,6-7,9,11-14H2,1H3,(H,24,25)
• InChIKey: CJFCLBOXCCYSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methyl-3H-imidazo[4,5-b]pyridine
• IUPAC传统名: 2-{[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methylimidazo[4,5-b]pyridine
• 别名: 3-(cyclohexylmethyl)-5-[(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.75792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.614481
• LogD (pH = 7.4): 2.761686
• Log P: 2.840852
• 摩尔折射率: 107.4969 cm^3
• 极化性: 41.41947 Å^3
• 极化表面积: 62.63 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: 3.16
• LOG S: -3.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4