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

• ChemBase编号: 826986
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H15N5OS2/c1-8-3-4-12(21-8)10-7-11(18-17-10)14(20)15-6-5-13-19-16-9(2)22-13/h3-4,7H,5-6H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: ZXCPZHMUUHLNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6604515
• LogD (pH = 7.4): 1.6499536
• Log P: 1.6605949
• 摩尔折射率: 88.7193 cm^3
• 极化性: 33.34884 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.27
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5