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

• ChemBase编号: 507821
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C19H24N4/c1-5-10-23-12-16(15(3)21-23)11-22(4)13-19-14(2)17-8-6-7-9-18(17)20-19/h5-9,12,20H,1,10-11,13H2,2-4H3
• InChIKey: BKCKYYQMWBUXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.76667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1903025
• LogD (pH = 7.4): 2.919844
• Log P: 3.4617803
• 摩尔折射率: 107.8761 cm^3
• 极化性: 37.869663 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.25
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 6