1-methyl-2-({3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 787850
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccn1)C)CSc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1)c(n[nH]2)CSc1ccccc1
• InChI: InChI=1S/C18H21N5S/c1-22-10-8-19-18(22)12-23-9-7-16-15(11-23)17(21-20-16)13-24-14-5-3-2-4-6-14/h2-6,8,10H,7,9,11-13H2,1H3,(H,20,21)
• InChIKey: LSVHBFDCPKPRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-({3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(phenylthio)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.545269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5268863
• LogD (pH = 7.4): 1.8495604
• Log P: 1.9756886
• 摩尔折射率: 100.3736 cm^3
• 极化性: 37.8647 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.26
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5