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

• ChemBase编号: 784600
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12C(N(Cc3oc(c4n[nH]cc4)cc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5OS/c1-24-9-6-15-17-14(18-11-19-17)5-8-22(15)10-12-2-3-16(23-12)13-4-7-20-21-13/h2-4,7,11,15H,5-6,8-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: LVXSLTXKUHHWOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1588676
• LogD (pH = 7.4): 1.6189889
• Log P: 1.8710058
• 摩尔折射率: 97.246 cm^3
• 极化性: 38.03634 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.9
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6