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

• ChemBase编号: 368758
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)COc1c(cc(cc1)Cl)C)c1c[nH]nc1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H18ClN5O2/c1-11-6-13(19)2-3-16(11)26-10-17(25)24-5-4-14-15(9-24)23-18(22-14)12-7-20-21-8-12/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: QDBGGYVWLLFYSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1136055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6893606
• LogD (pH = 7.4): 1.7973942
• Log P: 1.7990508
• 摩尔折射率: 109.1991 cm^3
• 极化性: 37.831093 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4