3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(thiolan-3-yl)urea

• ChemBase编号: 781722
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)NC1CCSC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCn1nc(cc1C)C)NC1CCSC1
• InChI: InChI=1S/C14H20N6OS2/c1-9-7-10(2)20(19-9)5-3-12-17-18-14(23-12)16-13(21)15-11-4-6-22-8-11/h7,11H,3-6,8H2,1-2H3,(H2,15,16,18,21)
• InChIKey: VIAYLBAYAFFEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(thiolan-3-yl)urea
• IUPAC传统名: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(thiolan-3-yl)urea
• 别名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 10.32699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9875773
• LogD (pH = 7.4): 0.99009347
• Log P: 0.9906197
• 摩尔折射率: 106.3242 cm^3
• 极化性: 34.670025 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.09
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5