1,5-dimethyl-4-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 568233
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c(n(c(c1)C#N)C)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H21N5/c1-15-17(11-19(12-20)23(15)3)14-22(2)13-16-6-4-7-18(10-16)24-9-5-8-21-24/h4-11H,13-14H2,1-3H3
• InChIKey: VBIKJVBAKRCVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.027791908
• LogD (pH = 7.4): 1.751796
• Log P: 3.004153
• 摩尔折射率: 97.9793 cm^3
• 极化性: 37.13572 Å^3
• 极化表面积: 49.78 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.13
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 5