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

• ChemBase编号: 651921
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12C(N(CCc1[nH]cn2)CCCSC)c1ccc(n2nccc2)cc1
• Canonical SMILES: CSCCCN1CCc2c(C1c1ccc(cc1)n1cccn1)nc[nH]2
• InChI: InChI=1S/C19H23N5S/c1-25-13-3-10-23-12-8-17-18(21-14-20-17)19(23)15-4-6-16(7-5-15)24-11-2-9-22-24/h2,4-7,9,11,14,19H,3,8,10,12-13H2,1H3,(H,20,21)
• InChIKey: PBZGHRMETAQPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(4-{5-[3-(methylsulfanyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)pyrazole
• 别名: 5-[3-(methylthio)propyl]-4-[4-(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: 12.939178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99232453
• LogD (pH = 7.4): 2.4527345
• Log P: 2.6393168
• 摩尔折射率: 104.8877 cm^3
• 极化性: 40.490677 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6