[(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 594650
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(ncc(c1)CN(Cc1n[nH]c(c1)C(C)(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H27N5O/c1-20(2,3)19-9-16(22-23-19)14-24(4)12-15-11-21-25(13-15)17-7-6-8-18(10-17)26-5/h6-11,13H,12,14H2,1-5H3,(H,22,23)
• InChIKey: KHNZMUYUUTYDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.915054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5561948
• LogD (pH = 7.4): 3.3848982
• Log P: 3.4179761
• 摩尔折射率: 105.7468 cm^3
• 极化性: 40.66775 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.46
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7