1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 688463
• 分子式: C14H16N6O2S2
• 平均质量: 364.44584
• 单一同位素质量: 364.07761578
• SMILES: s1c(nnc1NC(=O)NC(c1n(ncc1)C)COC)c1sccc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C14H16N6O2S2/c1-20-10(5-6-15-20)9(8-22-2)16-13(21)17-14-19-18-12(24-14)11-4-3-7-23-11/h3-7,9H,8H2,1-2H3,(H2,16,17,19,21)
• InChIKey: TZQVMDRKBFMLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.266187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4473191
• LogD (pH = 7.4): 1.4468645
• Log P: 1.4474269
• 摩尔折射率: 115.3976 cm^3
• 极化性: 34.888233 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.97
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6