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

• ChemBase编号: 343741
• 分子式: C10H9F3N6OS
• 平均质量: 318.2782696
• 单一同位素质量: 318.0510646
• SMILES: c1(sc(NC(=O)N(Cc2nccnc2)C)nn1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1cnccn1)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N6OS/c1-19(5-6-4-14-2-3-15-6)9(20)16-8-18-17-7(21-8)10(11,12)13/h2-4H,5H2,1H3,(H,16,18,20)
• InChIKey: LLCVJARSXSHOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.16626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41004062
• LogD (pH = 7.4): 0.40934613
• Log P: 0.4100524
• 摩尔折射率: 69.4231 cm^3
• 极化性: 24.508818 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.57
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3