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

• ChemBase编号: 717026
• 分子式: C14H15N7OS
• 平均质量: 329.3802
• 单一同位素质量: 329.10587914
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1[nH]nc(c1)c1ccncc1)(C)C
• InChI: InChI=1S/C14H15N7OS/c1-14(2,12-20-21-13(15)23-12)17-11(22)10-7-9(18-19-10)8-3-5-16-6-4-8/h3-7H,1-2H3,(H2,15,21)(H,17,22)(H,18,19)
• InChIKey: WFXYXKBMRAQDHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.325333
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5077181
• LogD (pH = 7.4): 0.5115762
• Log P: 0.5166904
• 摩尔折射率: 88.857 cm^3
• 极化性: 33.22903 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.41
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 4