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

• ChemBase编号: 493585
• 分子式: C11H16N6OS
• 平均质量: 280.34934
• 单一同位素质量: 280.11063016
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C11H16N6OS/c1-2-3-7-6-8(15-14-7)10(18)13-5-4-9-16-17-11(12)19-9/h6H,2-5H2,1H3,(H2,12,17)(H,13,18)(H,14,15)
• InChIKey: ZHYGSQSJVKTEBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798162
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2130925
• LogD (pH = 7.4): 0.2115524
• Log P: 0.21324441
• 摩尔折射率: 75.5613 cm^3
• 极化性: 26.860895 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: -0.12
• LOG S: -2.45
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6