1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 354244
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)Cn1nccc1C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H18ClN5O/c1-12-6-8-20-24(12)11-17(25)23-9-7-15-16(10-23)22-18(21-15)13-2-4-14(19)5-3-13/h2-6,8H,7,9-11H2,1H3,(H,21,22)
• InChIKey: CBLNTLPETSBVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 2-(4-chlorophenyl)-5-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5308366
• LogD (pH = 7.4): 1.7625169
• Log P: 1.7665381
• 摩尔折射率: 118.0604 cm^3
• 极化性: 37.127922 Å^3
• 极化表面积: 66.81 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: 2.28
• LOG S: -3.74
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3