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

• ChemBase编号: 629300
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1n(ncc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-19-8-4-5-16(13-19)22-21-20(23-15-24-21)10-12-26(22)14-18-9-11-25-27(18)17-6-2-1-3-7-17/h1-9,11,13,15,22,28H,10,12,14H2,(H,23,24)
• InChIKey: LAROOFRHVBAPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3855715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1430225
• LogD (pH = 7.4): 2.918535
• Log P: 2.9719894
• 摩尔折射率: 109.5214 cm^3
• 极化性: 42.100628 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 1.6
• LOG S: -1.69
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4