[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(pyridin-2-yl)phenyl]methyl}amine

• ChemBase编号: 401157
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1ccc(c2ncccc2)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H24N4/c1-14-20(15(2)23-22-14)16(3)24(4)13-17-8-10-18(11-9-17)19-7-5-6-12-21-19/h5-12,16H,13H2,1-4H3,(H,22,23)
• InChIKey: LNCGTHGIMSRNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(pyridin-2-yl)phenyl]methyl}amine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(pyridin-2-yl)phenyl]methyl}amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(4-pyridin-2-ylbenzyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.016449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85751414
• LogD (pH = 7.4): 2.6566193
• Log P: 3.5062094
• 摩尔折射率: 99.668 cm^3
• 极化性: 39.2791 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.19
• LOG S: -3.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5