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

• ChemBase编号: 642271
• 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)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C15H14FN5OS/c1-2-12-19-20-13(23-12)8-17-15(22)11-7-18-21-14(11)9-4-3-5-10(16)6-9/h3-7H,2,8H2,1H3,(H,17,22)(H,18,21)
• InChIKey: PYKSPJIUNRYBAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.65537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.923755
• LogD (pH = 7.4): 1.9214221
• Log P: 1.92381
• 摩尔折射率: 87.0395 cm^3
• 极化性: 32.58696 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: 1.49
• LOG S: -2.89
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5