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

• ChemBase编号: 539332
• 分子式: C16H16FN5O2S
• 平均质量: 361.3939432
• 单一同位素质量: 361.100874
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H16FN5O2S/c1-2-14-21-22-15(25-14)8-18-16(23)13-7-11(19-20-13)9-24-12-5-3-4-10(17)6-12/h3-7H,2,8-9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: HQPSSJHQLVAARX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7632796
• LogD (pH = 7.4): 1.7551346
• Log P: 1.7633877
• 摩尔折射率: 92.8566 cm^3
• 极化性: 33.856766 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.34
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7