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

• ChemBase编号: 628081
• 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)CCn1nccc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H18ClN5O/c19-14-4-2-13(3-5-14)18-21-15-6-10-23(12-16(15)22-18)17(25)7-11-24-9-1-8-20-24/h1-5,8-9H,6-7,10-12H2,(H,21,22)
• InChIKey: WLCVVSUJCSFJKL-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]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-[3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5684677
• LogD (pH = 7.4): 1.7999705
• Log P: 1.8039895
• 摩尔折射率: 117.6101 cm^3
• 极化性: 37.206036 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4