1-methyl-1-(thiophen-3-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 314866
• 分子式: C10H9F3N4OS2
• 平均质量: 322.3298696
• 单一同位素质量: 322.01698759
• SMILES: c1(sc(NC(=O)N(Cc2cscc2)C)nn1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4OS2/c1-17(4-6-2-3-19-5-6)9(18)14-8-16-15-7(20-8)10(11,12)13/h2-3,5H,4H2,1H3,(H,14,16,18)
• InChIKey: IVTXENQJPMBVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(thiophen-3-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-methyl-1-(thiophen-3-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-methyl-N-(3-thienylmethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.169038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5443585
• LogD (pH = 7.4): 2.5436656
• Log P: 2.5443673
• 摩尔折射率: 71.3649 cm^3
• 极化性: 24.937693 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3