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

• ChemBase编号: 577973
• 分子式: C15H14FN5OS
• 平均质量: 331.3679632
• 单一同位素质量: 331.09030931
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H14FN5OS/c1-9-19-20-13(23-9)5-6-17-15(22)12-8-18-21-14(12)10-3-2-4-11(16)7-10/h2-4,7-8H,5-6H2,1H3,(H,17,22)(H,18,21)
• InChIKey: CVQSSZVYLBNYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.693962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4602333
• LogD (pH = 7.4): 1.4581015
• Log P: 1.4602869
• 摩尔折射率: 87.112 cm^3
• 极化性: 32.586487 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: 1.13
• LOG S: -2.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5