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

• ChemBase编号: 533971
• 分子式: C17H18ClN5S
• 平均质量: 359.87632
• 单一同位素质量: 359.09714428
• SMILES: c12C(N(Cc3cn(nc3)CC=C)CCc1[nH]cn2)c1sc(cc1)Cl
• Canonical SMILES: C=CCn1ncc(c1)CN1CCc2c(C1c1ccc(s1)Cl)nc[nH]2
• InChI: InChI=1S/C17H18ClN5S/c1-2-6-23-10-12(8-21-23)9-22-7-5-13-16(20-11-19-13)17(22)14-3-4-15(18)24-14/h2-4,8,10-11,17H,1,5-7,9H2,(H,19,20)
• InChIKey: XDLVFKAWWZWADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3329284
• LogD (pH = 7.4): 3.0678093
• Log P: 3.111767
• 摩尔折射率: 108.222 cm^3
• 极化性: 37.08829 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: 1.52
• LOG S: -3.12
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5