N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 521185
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C11H14N6OS/c12-11-17-15-8(19-11)4-5-13-10(18)9-6-2-1-3-7(6)14-16-9/h1-5H2,(H2,12,17)(H,13,18)(H,14,16)
• InChIKey: PMNSZNDTHXLTTH-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1743901
• LogD (pH = 7.4): 0.17439702
• Log P: 0.17439814
• 摩尔折射率: 74.4051 cm^3
• 极化性: 26.08554 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: -0.52
• LOG S: -2.1
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4