8-methyl-5-[1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazol-4-yl]quinoline

• ChemBase编号: 646773
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(nnn(c1)CC1(Cn2c(ncc2)C)CC1)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: Cc1nccn1CC1(CC1)Cn1nnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H22N6/c1-15-5-6-17(18-4-3-9-23-20(15)18)19-12-27(25-24-19)14-21(7-8-21)13-26-11-10-22-16(26)2/h3-6,9-12H,7-8,13-14H2,1-2H3
• InChIKey: LWAYYBYXQHBXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-[1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazol-4-yl]quinoline
• IUPAC传统名: 8-methyl-5-[1-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,2,3-triazol-4-yl]quinoline
• 别名: 8-methyl-5-[1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazol-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2867556
• LogD (pH = 7.4): 3.0786567
• Log P: 3.3222823
• 摩尔折射率: 115.2488 cm^3
• 极化性: 42.13287 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.54
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5