1-[(5-chlorothiophen-2-yl)methyl]-3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 682261
• 分子式: C12H13ClN4OS2
• 平均质量: 328.84082
• 单一同位素质量: 328.02193074
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C12H13ClN4OS2/c13-9-5-4-8(19-9)6-14-11(18)15-12-17-16-10(20-12)7-2-1-3-7/h4-5,7H,1-3,6H2,(H2,14,15,17,18)
• InChIKey: SWOKRKCFFCEOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[(5-chloro-2-thienyl)methyl]-N'-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.328613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3152006
• LogD (pH = 7.4): 3.3147216
• Log P: 3.3152075
• 摩尔折射率: 81.207 cm^3
• 极化性: 30.174408 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.36
• LOG S: -4.47
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4