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

• ChemBase编号: 634206
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C14H16N6OS2/c1-7-4-5-10(22-7)8-6-9(18-17-8)11(21)16-14(2,3)12-19-20-13(15)23-12/h4-6H,1-3H3,(H2,15,20)(H,16,21)(H,17,18)
• InChIKey: QVJRKWRIIBQVBQ-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-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.980895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.157225
• LogD (pH = 7.4): 2.146398
• Log P: 2.1573718
• 摩尔折射率: 92.9601 cm^3
• 极化性: 34.577812 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: 1.08
• LOG S: -2.66
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4