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

• ChemBase编号: 779716
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccsc1)Cc1ccc(o1)c1[nH]ncc1)CO
• InChI: InChI=1S/C17H21N3O2S/c1-2-14(11-21)20(9-13-6-8-23-12-13)10-15-3-4-17(22-15)16-5-7-18-19-16/h3-8,12,14,21H,2,9-11H2,1H3,(H,18,19)
• InChIKey: RFHLWIUMAJJWIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.229058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34187388
• LogD (pH = 7.4): 1.4114599
• Log P: 2.382242
• 摩尔折射率: 92.5237 cm^3
• 极化性: 36.38423 Å^3
• 极化表面积: 65.29 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: 2
• Log P: 3.24
• LOG S: -3.38
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 8