3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase编号: 681761
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H22N6O3S/c23-16(18-6-9-26(24,25)22-7-1-2-8-22)20-15-5-3-4-14(10-15)11-21-13-17-12-19-21/h3-5,10,12-13H,1-2,6-9,11H2,(H2,18,20,23)
• InChIKey: AJDRBVHRNUJLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.493564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13475794
• LogD (pH = 7.4): -0.13453853
• Log P: -0.1345354
• 摩尔折射率: 110.7406 cm^3
• 极化性: 37.501587 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6