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

• ChemBase编号: 685455
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(C(=O)NC(c2sc(nn2)N)(C)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NC(c1nnc(s1)N)(C)C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-18-6-8(7(2)17-18)9(19)14-12(3,4)10-15-16-11(13)20-10/h6H,5H2,1-4H3,(H2,13,16)(H,14,19)
• InChIKey: QOGIEKIGCOMEMS-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]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.342267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3930022
• LogD (pH = 7.4): 0.39313802
• Log P: 0.3931402
• 摩尔折射率: 90.9283 cm^3
• 极化性: 28.608522 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.68
• LOG S: -1.93
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4