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

• ChemBase编号: 361425
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1sc(nn1)CCOCC)C)CC
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H26N6O2S/c1-5-22-12(4)13(11(3)21-22)7-9-17-15(23)18-16-20-19-14(25-16)8-10-24-6-2/h5-10H2,1-4H3,(H2,17,18,20,23)
• InChIKey: UOOBEKKDKFRCGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.331898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.229538
• LogD (pH = 7.4): 1.2313685
• Log P: 1.2318805
• 摩尔折射率: 112.4018 cm^3
• 极化性: 36.706413 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 9