3,5-dimethyl-4-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 657487
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(C2N(Cc3c(ccs3)C)CCc3c2nc[nH]3)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1N(CCc2c1nc[nH]2)Cc1sccc1C)C
• InChI: InChI=1S/C20H25N5S/c1-5-8-25-15(4)18(14(3)23-25)20-19-16(21-12-22-19)6-9-24(20)11-17-13(2)7-10-26-17/h5,7,10,12,20H,1,6,8-9,11H2,2-4H3,(H,21,22)
• InChIKey: JYZOHPZXUGYAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-4-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)pyrazole
• 别名: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6136547
• LogD (pH = 7.4): 2.9937108
• Log P: 3.1860793
• 摩尔折射率: 119.0397 cm^3
• 极化性: 40.428234 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: 2.27
• LOG S: -2.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5