2-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole

• ChemBase编号: 692073
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)c1n(ccn1)CCCn1cncc1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)c1nccn1CCCn1cncc1
• InChI: InChI=1S/C17H17ClN6/c1-13-16(24-11-14(18)3-4-15(24)21-13)17-20-6-10-23(17)8-2-7-22-9-5-19-12-22/h3-6,9-12H,2,7-8H2,1H3
• InChIKey: IKPFZIWINSCVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1-[3-(imidazol-1-yl)propyl]imidazole
• 别名: 6-chloro-3-{1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5140561
• LogD (pH = 7.4): 1.4328485
• Log P: 1.5118283
• 摩尔折射率: 104.9692 cm^3
• 极化性: 35.775562 Å^3
• 极化表面积: 52.94 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: 0
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 5