methyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 334759
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1(nccc1)Cc1c(CN(CCc2ccncc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1Cn1cccn1)CCc1ccncc1
• InChI: InChI=1S/C19H22N4/c1-22(14-9-17-7-11-20-12-8-17)15-18-5-2-3-6-19(18)16-23-13-4-10-21-23/h2-8,10-13H,9,14-16H2,1H3
• InChIKey: AYIFFLLQXLMYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(pyrazol-1-ylmethyl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6288071
• LogD (pH = 7.4): 0.9922982
• Log P: 2.8624377
• 摩尔折射率: 105.3274 cm^3
• 极化性: 36.02681 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.11
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7