3-[benzyl({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})amino]-2-methylpropan-1-ol

• ChemBase编号: 706330
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(CC(CO)C)Cc1ccccc1)C
• Canonical SMILES: OCC(CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O/c1-16(13-26)10-23(11-19-7-5-4-6-8-19)12-20-9-17(2)25(18(20)3)24-14-21-22-15-24/h4-9,14-16,26H,10-13H2,1-3H3
• InChIKey: ALOQWKAHERIJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[benzyl({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})amino]-2-methylpropan-1-ol
• IUPAC传统名: 3-[benzyl({[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl})amino]-2-methylpropan-1-ol
• 别名: 3-(benzyl{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}amino)-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.440261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2423985
• LogD (pH = 7.4): -0.65430963
• Log P: 0.9642202
• 摩尔折射率: 110.296 cm^3
• 极化性: 39.857998 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.13
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8