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

• ChemBase编号: 618898
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1([nH]nc(c1)CN(Cc1cscc1)C(CO)CC)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1n[nH]c(c1)C(C)(C)C)Cc1cscc1)CO
• InChI: InChI=1S/C17H27N3OS/c1-5-15(11-21)20(9-13-6-7-22-12-13)10-14-8-16(19-18-14)17(2,3)4/h6-8,12,15,21H,5,9-11H2,1-4H3,(H,18,19)
• InChIKey: OTXDBBTWMXGSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](3-thienylmethyl)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): 1.8086497
• LogD (pH = 7.4): 3.3033433
• Log P: 3.5192664
• 摩尔折射率: 93.2628 cm^3
• 极化性: 35.85376 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: 3.58
• LOG S: -3.6
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8