1-ethyl-5-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 440314
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)CC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)Cn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-3-27-21(22-15-24-27)20-19(18-7-5-4-6-8-18)23-16-26(20)14-17-9-10-25(13-17)11-12-28-2/h4-8,15-17H,3,9-14H2,1-2H3
• InChIKey: QSSMVPXQOHHQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-(3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-phenylimidazol-4-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2514424
• LogD (pH = 7.4): -0.06716826
• Log P: 2.1918666
• 摩尔折射率: 133.0917 cm^3
• 极化性: 44.05307 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.7
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8