1-[3-(dimethylamino)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 665641
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H18N6OS/c1-19(2)11-5-3-4-10(8-11)17-12(20)14-6-7-21-13-15-9-16-18-13/h3-5,8-9H,6-7H2,1-2H3,(H2,14,17,20)(H,15,16,18)
• InChIKey: BFIBEIJVAPBONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[3-(dimethylamino)phenyl]-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-[3-(dimethylamino)phenyl]-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.4077816
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.654559
• LogD (pH = 7.4): 1.3940469
• Log P: 1.6812975
• 摩尔折射率: 88.3089 cm^3
• 极化性: 31.622229 Å^3
• 极化表面积: 85.94 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.1
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6