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

• ChemBase编号: 452228
• 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(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C17H21N3OS2/c1-13-3-4-14(22-13)11-20(9-2-10-21)12-15-5-6-17(23-15)16-7-8-18-19-16/h3-8,21H,2,9-12H2,1H3,(H,18,19)
• InChIKey: GKNOGUUKYPPELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.121532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21211864
• LogD (pH = 7.4): 1.8563131
• Log P: 3.070459
• 摩尔折射率: 97.6923 cm^3
• 极化性: 38.094563 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: 3.75
• LOG S: -3.93
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8