{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 591257
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1(c(c(cn1)C(NCc1[nH]nc(c1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23N5/c1-14-11-18(25-24-14)12-22-15(2)20-13-23-26(16(20)3)21-10-6-8-17-7-4-5-9-19(17)21/h4-11,13,15,22H,12H2,1-3H3,(H,24,25)
• InChIKey: KMZBDQWWQNVTGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.613644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1741917
• LogD (pH = 7.4): 2.853271
• Log P: 3.3030546
• 摩尔折射率: 106.4554 cm^3
• 极化性: 41.97296 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.04
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5