1-[(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 583378
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: CN1CCC(C1)Cn1ccnc1c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C20H26N6/c1-15-8-16(2)19(9-18(15)12-26-14-21-13-23-26)20-22-5-7-25(20)11-17-4-6-24(3)10-17/h5,7-9,13-14,17H,4,6,10-12H2,1-3H3
• InChIKey: DFVWRWLBIVLNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}phenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}phenyl)methyl]-1,2,4-triazole
• 别名: 1-(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}benzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2164171
• LogD (pH = 7.4): 0.42051083
• Log P: 2.6802733
• 摩尔折射率: 127.3529 cm^3
• 极化性: 39.985004 Å^3
• 极化表面积: 51.77 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: 1.75
• LOG S: -2.24
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5