1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 425175
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(nnn(c1)C)NC(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)Nc1nnn(c1)C)C
• InChI: InChI=1S/C14H22N6O2S/c1-19(2)8-11-4-5-12(22-11)10-23-7-6-15-14(21)16-13-9-20(3)18-17-13/h4-5,9H,6-8,10H2,1-3H3,(H2,15,16,21)
• InChIKey: LMHITTJJZUCKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3-(1-methyl-1,2,3-triazol-4-yl)urea
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.92584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6113685
• LogD (pH = 7.4): 0.15880173
• Log P: 0.9213298
• 摩尔折射率: 104.8211 cm^3
• 极化性: 34.348064 Å^3
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.03
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 8