5-chloro-2-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-indole

• ChemBase编号: 788669
• 分子式: C18H18ClN5
• 平均质量: 339.82202
• 单一同位素质量: 339.12507328
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCn1ccnc1c1nccn1C)c([nH]2)C
• InChI: InChI=1S/C18H18ClN5/c1-12-14(15-11-13(19)3-4-16(15)22-12)5-8-24-10-7-21-18(24)17-20-6-9-23(17)2/h3-4,6-7,9-11,22H,5,8H2,1-2H3
• InChIKey: IJWUEKQJZKSUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-indole
• IUPAC传统名: 5-chloro-2-methyl-3-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl}-1H-indole
• 别名: 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 17.11455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.376278
• LogD (pH = 7.4): 3.4996064
• Log P: 3.5014753
• 摩尔折射率: 117.2366 cm^3
• 极化性: 37.256226 Å^3
• 极化表面积: 51.43 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: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.14
• 极化表面积: 51.43 Å^2
• 可自由旋转的化学键: 4