1-(5-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 501338
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: n1(c2c(c3nc4c([nH]3)CCNC4)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H18ClN5/c1-10-7-11(2)23(22-10)16-8-12(18)3-4-13(16)17-20-14-5-6-19-9-15(14)21-17/h3-4,7-8,19H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: OEAXDBKPHNYEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(5-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3,5-dimethylpyrazole
• 别名: 2-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.059239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28860208
• LogD (pH = 7.4): 1.4401646
• Log P: 2.2713497
• 摩尔折射率: 103.0454 cm^3
• 极化性: 36.11946 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.89
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2