1-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 691090
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CN1CCc2c(C1)nc[nH]2)Cn1cccn1
• InChI: InChI=1S/C17H19N5/c1-2-5-15(11-22-8-3-7-20-22)14(4-1)10-21-9-6-16-17(12-21)19-13-18-16/h1-5,7-8,13H,6,9-12H2,(H,18,19)
• InChIKey: BHERVKBUQCUOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenyl)methyl]pyrazole
• 别名: 5-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40871614
• LogD (pH = 7.4): 1.1965657
• Log P: 1.4856389
• 摩尔折射率: 98.4594 cm^3
• 极化性: 32.98017 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4