(3-phenylprop-2-yn-1-yl)(propyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 348291
• 分子式: C22H23N3
• 平均质量: 329.43812
• 单一同位素质量: 329.18919775
• SMILES: n1(c(CN(CC#Cc2ccccc2)CCC)ccc1)c1ncccc1
• Canonical SMILES: CCCN(Cc1cccn1c1ccccn1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H23N3/c1-2-16-24(17-8-12-20-10-4-3-5-11-20)19-21-13-9-18-25(21)22-14-6-7-15-23-22/h3-7,9-11,13-15,18H,2,16-17,19H2,1H3
• InChIKey: KOUBCQNOEFPXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(propyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(propyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (3-phenylprop-2-yn-1-yl)propyl[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7799945
• LogD (pH = 7.4): 4.548623
• Log P: 5.250595
• 摩尔折射率: 111.9043 cm^3
• 极化性: 39.713562 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.43
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8