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

• ChemBase编号: 335717
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(nccc1)c1ccc(CN(C(c2ccncc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N4/c1-15(17-8-11-19-12-9-17)21(2)14-16-4-6-18(7-5-16)22-13-3-10-20-22/h3-13,15H,14H2,1-2H3
• InChIKey: WFRCRBBSIJYFTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.008580602
• LogD (pH = 7.4): 1.7517129
• Log P: 2.9238367
• 摩尔折射率: 89.8369 cm^3
• 极化性: 35.041553 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