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

• ChemBase编号: 524934
• 分子式: C19H16N2OS
• 平均质量: 320.40814
• 单一同位素质量: 320.09833414
• SMILES: n1(c(c2scc(c2)C#CCO)ncc1)[C@@H]1c2c(CC1)cccc2
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C19H16N2OS/c22-11-3-4-14-12-18(23-13-14)19-20-9-10-21(19)17-8-7-15-5-1-2-6-16(15)17/h1-2,5-6,9-10,12-13,17,22H,7-8,11H2/t17-/m0/s1
• InChIKey: GVXQNVMIFSFWAM-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6248245
• LogD (pH = 7.4): 3.8514864
• Log P: 3.8555617
• 摩尔折射率: 100.5422 cm^3
• 极化性: 35.34061 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4