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

• ChemBase编号: 540560
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)Cc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]cn2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N6O2/c1-2-7-23-17(3-1)22-21-16(24-12-25-21)6-8-28(22)11-15-10-26-27-20(15)14-4-5-18-19(9-14)30-13-29-18/h1-5,7,9-10,12,22H,6,8,11,13H2,(H,24,25)(H,26,27)
• InChIKey: TYDCNAGHLDHYCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.472535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4303049
• LogD (pH = 7.4): 2.235548
• Log P: 2.2710807
• 摩尔折射率: 110.6747 cm^3
• 极化性: 43.725586 Å^3
• 极化表面积: 91.95 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 91.95 Å^2
• 可自由旋转的化学键: 4