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

• ChemBase编号: 849965
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: s1c(nnc1NC(=O)NCCn1nc(cc1C)C)c1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccco1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C14H16N6O2S/c1-9-8-10(2)20(19-9)6-5-15-13(21)16-14-18-17-12(23-14)11-4-3-7-22-11/h3-4,7-8H,5-6H2,1-2H3,(H2,15,16,18,21)
• InChIKey: RFKFLDWRPYYYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.257989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2029254
• LogD (pH = 7.4): 1.2053026
• Log P: 1.2059121
• 摩尔折射率: 109.525 cm^3
• 极化性: 32.300106 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.75
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5