N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 568187
• 分子式: C20H22FN5O2S2
• 平均质量: 447.5493832
• 单一同位素质量: 447.11989519
• SMILES: n1(c(nnc1CCNC(=O)c1nc(sc1)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C20H22FN5O2S2/c1-13-23-16(12-29-13)19(27)22-9-8-18-24-25-20(30-11-14-5-4-10-28-14)26(18)17-7-3-2-6-15(17)21/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,22,27)
• InChIKey: BVNOPOSZADNDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.642443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6666791
• LogD (pH = 7.4): 2.6667075
• Log P: 2.6667078
• 摩尔折射率: 127.0203 cm^3
• 极化性: 44.18343 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.97
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8