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

• ChemBase编号: 602882
• 分子式: C15H14FN5OS2
• 平均质量: 363.4329632
• 单一同位素质量: 363.06238031
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H14FN5OS2/c1-9-19-21-15(24-9)23-6-5-17-14(22)12-8-18-20-13(12)10-3-2-4-11(16)7-10/h2-4,7-8H,5-6H2,1H3,(H,17,22)(H,18,20)
• InChIKey: ALODNXWJBXVCNM-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)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.691768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.280084
• LogD (pH = 7.4): 2.2779408
• Log P: 2.2801373
• 摩尔折射率: 94.9974 cm^3
• 极化性: 35.670383 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6