1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 428469
• 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(c2nnc([nH]2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H22N6O3S/c1-12-18-15(21-20-12)13-5-4-6-14(11-13)19-16(23)17-7-10-26(24,25)22-8-2-3-9-22/h4-6,11H,2-3,7-10H2,1H3,(H2,17,19,23)(H,18,20,21)
• InChIKey: UNGQSAIREPBWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.522068
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5328322
• LogD (pH = 7.4): -0.5317421
• Log P: -0.5314356
• 摩尔折射率: 110.7638 cm^3
• 极化性: 38.158573 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.45
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5