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

• ChemBase编号: 462327
• 分子式: C16H18ClN5S
• 平均质量: 347.86562
• 单一同位素质量: 347.09714428
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c([nH]cn2)CC1)c1cscc1
• Canonical SMILES: Cc1nn(c(c1CN1CCc2c(C1c1cscc1)nc[nH]2)Cl)C
• InChI: InChI=1S/C16H18ClN5S/c1-10-12(16(17)21(2)20-10)7-22-5-3-13-14(19-9-18-13)15(22)11-4-6-23-8-11/h4,6,8-9,15H,3,5,7H2,1-2H3,(H,18,19)
• InChIKey: HVMGEXLUDCUKQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1246576
• LogD (pH = 7.4): 1.8816326
• Log P: 1.9284626
• 摩尔折射率: 104.7079 cm^3
• 极化性: 35.322712 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.42
• LOG S: -1.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3