1-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 372528
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c2n(ccn2)CCCN2c3c(CCC2)cccc3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H23N5/c1-15-18(22-14-21-15)19-20-9-13-24(19)12-5-11-23-10-4-7-16-6-2-3-8-17(16)23/h2-3,6,8-9,13-14H,4-5,7,10-12H2,1H3,(H,21,22)
• InChIKey: WIGACNXVBTURKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 1-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}-3,4-dihydro-2H-quinoline
• 别名: 1-[3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)propyl]-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 12.19203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6866525
• LogD (pH = 7.4): 2.472271
• Log P: 2.490305
• 摩尔折射率: 107.7285 cm^3
• 极化性: 36.892834 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.39
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5