1-methyl-4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 382837
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1(cn(c(c1)C#N)C)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: N#Cc1cc(cn1C)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H21N3/c1-20-12-14(10-16(20)11-19)13-21(2)18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10,12,18H,5,7,9,13H2,1-2H3
• InChIKey: GDSBYODTPFULCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-4-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.54017246
• LogD (pH = 7.4): 2.1623557
• Log P: 3.707566
• 摩尔折射率: 86.6497 cm^3
• 极化性: 33.01786 Å^3
• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.36
• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 3