2-(4-chloro-1H-pyrazol-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 658371
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)Cn1ncc(c1)Cl)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-26-14-4-2-3-12(7-14)18-21-15-5-6-23(10-16(15)22-18)17(25)11-24-9-13(19)8-20-24/h2-4,7-9H,5-6,10-11H2,1H3,(H,21,22)
• InChIKey: AGZJEOSWKYSXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-chloro-1H-pyrazol-1-yl)acetyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1929449
• LogD (pH = 7.4): 1.4057018
• Log P: 1.4093055
• 摩尔折射率: 119.3739 cm^3
• 极化性: 37.933163 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4