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

• ChemBase编号: 849018
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1(nccc1)c1cc(c(CN(CCc2ccncc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)CCc1ccncc1
• InChI: InChI=1S/C19H22N4/c1-16-14-19(23-12-3-9-21-23)5-4-18(16)15-22(2)13-8-17-6-10-20-11-7-17/h3-7,9-12,14H,8,13,15H2,1-2H3
• InChIKey: AGJMNLIJESSCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})[2-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)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): -0.2213843
• LogD (pH = 7.4): 1.3216425
• Log P: 3.3093443
• 摩尔折射率: 95.2143 cm^3
• 极化性: 36.729927 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.95
• LOG S: -1.65
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6