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

• ChemBase编号: 611117
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CC1OCCNC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CC1CNCCO1
• InChI: InChI=1S/C18H21ClN4O2/c19-13-3-1-12(2-4-13)18-21-15-5-7-23(11-16(15)22-18)17(24)9-14-10-20-6-8-25-14/h1-4,14,20H,5-11H2,(H,21,22)
• InChIKey: QOWWAGCCILPWQX-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-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-2-yl)ethanone
• 别名: 2-(4-chlorophenyl)-5-(morpholin-2-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.737106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9508116
• LogD (pH = 7.4): -0.030612554
• Log P: 1.0512718
• 摩尔折射率: 106.0868 cm^3
• 极化性: 37.822186 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.32
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3