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

• ChemBase编号: 485087
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O/c23-17(21-8-5-15-16(11-21)19-12-18-15)14-4-1-3-13(9-14)10-22-7-2-6-20-22/h1-4,6-7,9,12H,5,8,10-11H2,(H,18,19)
• InChIKey: SCJNWVKSVKPZJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31093317
• LogD (pH = 7.4): 0.82557046
• Log P: 0.84223455
• 摩尔折射率: 98.7885 cm^3
• 极化性: 32.525803 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3