methyl[(1-methyl-1H-indol-5-yl)methyl][2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 783889
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1(c2c(cc1)cc(CN(CCn1nccc1)C)cc2)C
• Canonical SMILES: CN(Cc1ccc2c(c1)ccn2C)CCn1cccn1
• InChI: InChI=1S/C16H20N4/c1-18(10-11-20-8-3-7-17-20)13-14-4-5-16-15(12-14)6-9-19(16)2/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: ZLTPLQMFSKTLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-5-yl)methyl][2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: methyl[(1-methylindol-5-yl)methyl][2-(pyrazol-1-yl)ethyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-indol-5-yl)methyl]-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.46312618
• LogD (pH = 7.4): 1.27515
• Log P: 2.4666615
• 摩尔折射率: 93.5763 cm^3
• 极化性: 32.560932 Å^3
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.66
• LOG S: -2.42
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2