4-fluoro-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 318612
• 分子式: C18H24FN5O2S
• 平均质量: 393.4788632
• 单一同位素质量: 393.16347425
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)F)SCCN1CCOCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)F)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C18H24FN5O2S/c1-23-16(6-7-20-17(25)14-2-4-15(19)5-3-14)21-22-18(23)27-13-10-24-8-11-26-12-9-24/h2-5H,6-13H2,1H3,(H,20,25)
• InChIKey: PFRJKAXNXGMORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-fluoro-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-fluoro-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4736956
• LogD (pH = 7.4): 1.1980674
• Log P: 1.2225966
• 摩尔折射率: 106.4852 cm^3
• 极化性: 39.46704 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -4.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8