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

• ChemBase编号: 414298
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-7-6(2)8(16-15-7)9(19)14-12(3,4)10-17-18-11(13)20-10/h5H2,1-4H3,(H2,13,18)(H,14,19)(H,15,16)
• InChIKey: XLDUDOZOSKGPSS-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-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.763142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0464967
• LogD (pH = 7.4): 1.0465947
• Log P: 1.0466145
• 摩尔折射率: 80.5093 cm^3
• 极化性: 28.613293 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -2.95
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4