1-(2-chlorophenyl)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,5-dimethyl-1H-pyrrole

• ChemBase编号: 857389
• 分子式: C18H19ClN4
• 平均质量: 326.82326
• 单一同位素质量: 326.12982431
• SMILES: c1(c(n(c(c1)C)c1c(Cl)cccc1)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Clc1ccccc1n1c(C)cc(c1C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H19ClN4/c1-11-9-13(17-18-15(7-8-20-17)21-10-22-18)12(2)23(11)16-6-4-3-5-14(16)19/h3-6,9-10,17,20H,7-8H2,1-2H3,(H,21,22)
• InChIKey: TVGBMJSSPFRYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,5-dimethyl-1H-pyrrole
• IUPAC传统名: 1-(2-chlorophenyl)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2,5-dimethylpyrrole
• 别名: 4-[1-(2-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943291
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.330924
• LogD (pH = 7.4): 2.765571
• Log P: 3.1269
• 摩尔折射率: 104.2506 cm^3
• 极化性: 36.354836 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.5
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 2