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

• ChemBase编号: 848528
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccsc1)Cc1ccc(s1)c1[nH]ncc1)CO
• InChI: InChI=1S/C17H21N3OS2/c1-2-14(11-21)20(9-13-6-8-22-12-13)10-15-3-4-17(23-15)16-5-7-18-19-16/h3-8,12,14,21H,2,9-11H2,1H3,(H,18,19)
• InChIKey: KVMJVHLNTIQSBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.117351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35947463
• LogD (pH = 7.4): 2.0325437
• Log P: 3.2035947
• 摩尔折射率: 96.9293 cm^3
• 极化性: 38.172474 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: 3.77
• LOG S: -3.94
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8