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

• ChemBase编号: 688590
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(c2c(n1)cccn2)C)c1ccccc1
• Canonical SMILES: Cn1c(CN2CCc3c(C2)c(n[nH]3)c2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C20H20N6/c1-25-18(22-17-8-5-10-21-20(17)25)13-26-11-9-16-15(12-26)19(24-23-16)14-6-3-2-4-7-14/h2-8,10H,9,11-13H2,1H3,(H,23,24)
• InChIKey: CTFZSZIEPXKSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2032353
• LogD (pH = 7.4): 2.3591988
• Log P: 2.4404538
• 摩尔折射率: 101.8923 cm^3
• 极化性: 40.3255 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3