N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 535263
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C14H14N6O2S/c15-14-20-19-12(23-14)5-6-16-13(22)10-7-9(17-18-10)8-3-1-2-4-11(8)21/h1-4,7,21H,5-6H2,(H2,15,20)(H,16,22)(H,17,18)
• InChIKey: UIKWTLCQHIETLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816497
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6660599
• LogD (pH = 7.4): 0.6501054
• Log P: 0.6662801
• 摩尔折射率: 88.487 cm^3
• 极化性: 32.90312 Å^3
• 极化表面积: 129.81 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: 4
• Log P: -0.77
• LOG S: -1.68
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 5