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

• ChemBase编号: 847954
• 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)NCCCc1sc(nn1)N
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C14H16N6OS2/c1-8-4-5-11(22-8)9-7-10(18-17-9)13(21)16-6-2-3-12-19-20-14(15)23-12/h4-5,7H,2-3,6H2,1H3,(H2,15,20)(H,16,21)(H,17,18)
• InChIKey: IYFGDLMMOIFJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6813711
• LogD (pH = 7.4): 1.6708827
• Log P: 1.6815155
• 摩尔折射率: 93.2073 cm^3
• 极化性: 34.577312 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.4
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6