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

• ChemBase编号: 469373
• 分子式: C26H25FN4O2S
• 平均质量: 476.5657032
• 单一同位素质量: 476.16822528
• SMILES: n1(c(nnc1CCNC(=O)c1c2c(ccc1)cccc2)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C26H25FN4O2S/c27-22-12-3-4-13-23(22)31-24(29-30-26(31)34-17-19-9-6-16-33-19)14-15-28-25(32)21-11-5-8-18-7-1-2-10-20(18)21/h1-5,7-8,10-13,19H,6,9,14-17H2,(H,28,32)
• InChIKey: HHLBKKKZEXOBDA-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}naphthalene-1-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}naphthalene-1-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.401207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.488451
• LogD (pH = 7.4): 4.4884763
• Log P: 4.4884768
• 摩尔折射率: 144.1934 cm^3
• 极化性: 52.046368 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.32
• LOG S: -7.9
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8