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

• ChemBase编号: 778329
• 分子式: C26H31FN4O3S
• 平均质量: 498.6127432
• 单一同位素质量: 498.21009009
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCC(O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)C1(CCCCC1)c1ccccc1)O
• InChI: InChI=1S/C26H31FN4O3S/c27-20-9-11-21(12-10-20)31-23(29-30-25(31)35-18-22(33)17-32)13-16-28-24(34)26(14-5-2-6-15-26)19-7-3-1-4-8-19/h1,3-4,7-12,22,32-33H,2,5-6,13-18H2,(H,28,34)
• InChIKey: MWXHEUNHMJTJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• 别名: N-{2-[5-[(2,3-dihydroxypropyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.881606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.709093
• LogD (pH = 7.4): 3.7091196
• Log P: 3.70912
• 摩尔折射率: 146.871 cm^3
• 极化性: 52.67911 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.23
• LOG S: -6.17
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 10