2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazole

• ChemBase编号: 648661
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: S(=O)(=O)(N1CCCC1)CCn1c(c2sc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5O2S2/c22-25(23,21-8-1-2-9-21)12-11-20-10-7-17-16(20)15-4-3-14(24-15)13-5-6-18-19-13/h3-7,10H,1-2,8-9,11-12H2,(H,18,19)
• InChIKey: NZVHQNYPTDTCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazole
• IUPAC传统名: 2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]imidazole
• 别名: 3-(5-{1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-imidazol-2-yl}-2-thienyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.245745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2623051
• LogD (pH = 7.4): 1.5083301
• Log P: 1.5129002
• 摩尔折射率: 107.6928 cm^3
• 极化性: 39.490955 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5