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

• ChemBase编号: 485042
• 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(Cc1sccc1)C(CO)CC)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1n[nH]c(c1)C(C)(C)C)CO
• InChI: InChI=1S/C17H27N3OS/c1-5-14(12-21)20(11-15-7-6-8-22-15)10-13-9-16(19-18-13)17(2,3)4/h6-9,14,21H,5,10-12H2,1-4H3,(H,18,19)
• InChIKey: FSKVLZLFPRDRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.734403
• LogD (pH = 7.4): 3.3389204
• Log P: 3.6517057
• 摩尔折射率: 93.0469 cm^3
• 极化性: 35.85641 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