3-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 435799
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(nc(cc1C)C)CCn1c(c2sc(C#CCO)cc2)ncc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CCn1nc(cc1C)C
• InChI: InChI=1S/C17H18N4OS/c1-13-12-14(2)21(19-13)10-9-20-8-7-18-17(20)16-6-5-15(23-16)4-3-11-22/h5-8,12,22H,9-11H2,1-2H3
• InChIKey: PRJDAPAVSRGBPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.004301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0096009
• LogD (pH = 7.4): 2.2747688
• Log P: 2.2798162
• 摩尔折射率: 110.8665 cm^3
• 极化性: 34.57178 Å^3

Provided by Chembridge

• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.62