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

• ChemBase编号: 453557
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc2c1cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C20H21N5/c1-25(10-9-15-11-21-22-12-15)14-17-13-23-24-20(17)19-8-4-6-16-5-2-3-7-18(16)19/h2-8,11-13H,9-10,14H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ANWALLYGNFVZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30732375
• LogD (pH = 7.4): 1.8474615
• Log P: 3.5586972
• 摩尔折射率: 102.5575 cm^3
• 极化性: 40.93344 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.17
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6