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

• ChemBase编号: 555577
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(ccs1)C)c1c[nH]nc1
• Canonical SMILES: Cc1ccsc1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C15H17N5S/c1-10-3-5-21-14(10)9-20-4-2-12-13(8-20)19-15(18-12)11-6-16-17-7-11/h3,5-7H,2,4,8-9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: ROWHRVZOIARTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12978445
• LogD (pH = 7.4): 1.7490549
• Log P: 2.0885627
• 摩尔折射率: 95.6635 cm^3
• 极化性: 32.305202 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.82
• LOG S: -1.93
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3