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

• ChemBase编号: 397057
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1cccc(c1)n1cccn1)nc[nH]2
• InChI: InChI=1S/C21H20N6/c1-5-17(12-18(6-1)27-10-3-9-25-27)21-20-19(23-15-24-20)7-11-26(21)14-16-4-2-8-22-13-16/h1-6,8-10,12-13,15,21H,7,11,14H2,(H,23,24)
• InChIKey: PSIZOBURGOIPLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1690894
• LogD (pH = 7.4): 2.0756447
• Log P: 2.1378813
• 摩尔折射率: 105.5061 cm^3
• 极化性: 40.600838 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: 0.84
• LOG S: -1.22
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4