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

• ChemBase编号: 493889
• 分子式: C11H16N6OS
• 平均质量: 280.34934
• 单一同位素质量: 280.11063016
• SMILES: c1(sc(nn1)N)C(NC(=O)c1nn(cc1)CC)(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C11H16N6OS/c1-4-17-6-5-7(16-17)8(18)13-11(2,3)9-14-15-10(12)19-9/h5-6H,4H2,1-3H3,(H2,12,15)(H,13,18)
• InChIKey: NAMHRHWTEADDCW-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-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-ethylpyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-ethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.804656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.647617
• LogD (pH = 7.4): 0.64762014
• Log P: 0.6476203
• 摩尔折射率: 85.9648 cm^3
• 极化性: 26.863405 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: -0.4
• LOG S: -2.21
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4