1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 581465
• 分子式: C14H15F3N6OS
• 平均质量: 372.3687096
• 单一同位素质量: 372.09801479
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2sc(nn2)C(F)(F)F)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N6OS/c15-14(16,17)12-20-21-13(25-12)23-6-4-22(5-7-23)11(24)10-8-2-1-3-9(8)18-19-10/h1-7H2,(H,18,19)
• InChIKey: HDNDUFWLOWGJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 3-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.936566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.185977
• LogD (pH = 7.4): 2.1859808
• Log P: 2.185981
• 摩尔折射率: 87.9619 cm^3
• 极化性: 30.411268 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3