[2-(1H-indol-3-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 770968
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c(nn(c1)CC=C)C)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H22N4/c1-3-10-22-13-16(14(2)21-22)11-19-9-8-15-12-20-18-7-5-4-6-17(15)18/h3-7,12-13,19-20H,1,8-11H2,2H3
• InChIKey: XTRWCVUQKJHTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1H-indol-3-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-indol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.167559
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.23424949
• LogD (pH = 7.4): 0.8856437
• Log P: 2.933971
• 摩尔折射率: 102.4177 cm^3
• 极化性: 36.02463 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.65
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 7