[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 838006
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([nH]nc(c1)CN(Cc1c(OC)cccc1)Cc1cnccc1)C(C)(C)C
• Canonical SMILES: COc1ccccc1CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-22(2,3)21-12-19(24-25-21)16-26(14-17-8-7-11-23-13-17)15-18-9-5-6-10-20(18)27-4/h5-13H,14-16H2,1-4H3,(H,24,25)
• InChIKey: DOUAFBVQDXFNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.914799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3546453
• LogD (pH = 7.4): 3.8278956
• Log P: 3.8389585
• 摩尔折射率: 109.8408 cm^3
• 极化性: 42.29015 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.56
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8