2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol

• ChemBase编号: 407182
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1([nH]nc(c1)CN(Cc1c(C)cccc1)C(CO)CC)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1ccccc1C)Cc1n[nH]c(c1)C(C)(C)C)CO
• InChI: InChI=1S/C20H31N3O/c1-6-18(14-24)23(12-16-10-8-7-9-15(16)2)13-17-11-19(22-21-17)20(3,4)5/h7-11,18,24H,6,12-14H2,1-5H3,(H,21,22)
• InChIKey: CBOWWXYIRHBPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• 别名: 2-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](2-methylbenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 13.888047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1258352
• LogD (pH = 7.4): 3.8138986
• Log P: 4.252246
• 摩尔折射率: 101.1982 cm^3
• 极化性: 38.990784 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.14
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8