3-(5-{1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 588766
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1(c(c2sc(C#CCO)cc2)ncc1)[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1n1ccnc1c1ccc(s1)C#CCO
• InChI: InChI=1S/C17H20N2O2S/c1-21-12-13-4-2-6-15(13)19-10-9-18-17(19)16-8-7-14(22-16)5-3-11-20/h7-10,13,15,20H,2,4,6,11-12H2,1H3/t13-,15-/m1/s1
• InChIKey: SWHBCSLUEKGVSM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-1H-imidazol-2-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.004282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4268198
• LogD (pH = 7.4): 2.682163
• Log P: 2.686983
• 摩尔折射率: 95.5988 cm^3
• 极化性: 33.894917 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6