6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 710583
• 分子式: C20H20N6O3S
• 平均质量: 424.4762
• 单一同位素质量: 424.13175953
• SMILES: c12c(C(=O)Nc3sc(nn3)CCOc3ccc(cc3)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)Nc1nnc(s1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C20H20N6O3S/c1-13-2-4-15(5-3-13)29-9-7-17-24-25-20(30-17)23-19(28)16-11-22-26-12-14(6-8-27)10-21-18(16)26/h2-5,10-12,27H,6-9H2,1H3,(H,23,25,28)
• InChIKey: WQEMAQVIXMKNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.371898
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1153092
• LogD (pH = 7.4): 2.0741456
• Log P: 2.1158674
• 摩尔折射率: 125.8259 cm^3
• 极化性: 41.882843 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.56
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 8