1-(1-methyl-5-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 561683
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(cn(c(c1)CN(Cc1cc(n2nccc2)ccc1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-15(24)17-11-19(22(3)13-17)14-21(2)12-16-6-4-7-18(10-16)23-9-5-8-20-23/h4-11,13H,12,14H2,1-3H3
• InChIKey: HRJVTXCUBLRSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}pyrrol-3-yl)ethanone
• 别名: 1-[1-methyl-5-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54565316
• LogD (pH = 7.4): 2.1697602
• Log P: 2.506143
• 摩尔折射率: 97.5108 cm^3
• 极化性: 37.270405 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.4
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6