methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 841628
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(nccc1)c1cc(CN(C(c2cnccc2)C)C)ccc1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N4/c1-15(17-7-4-9-19-13-17)21(2)14-16-6-3-8-18(12-16)22-11-5-10-20-22/h3-13,15H,14H2,1-2H3
• InChIKey: JTVRTOVYXHMNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(pyrazol-1-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.032408748
• LogD (pH = 7.4): 1.6985948
• Log P: 2.9238367
• 摩尔折射率: 89.8369 cm^3
• 极化性: 35.042118 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.25
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5