N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 628749
• 分子式: C22H27FN6OS
• 平均质量: 442.5527832
• 单一同位素质量: 442.19510873
• SMILES: n1(c(nnc1CNC(=O)Cn1nccc1C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1nccc1C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C22H27FN6OS/c1-16-11-12-25-28(16)14-21(30)24-13-20-26-27-22(31-15-17-5-3-2-4-6-17)29(20)19-9-7-18(23)8-10-19/h7-12,17H,2-6,13-15H2,1H3,(H,24,30)
• InChIKey: LXVGDKRTCDHQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.189755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.561073
• LogD (pH = 7.4): 3.5614002
• Log P: 3.5614107
• 摩尔折射率: 143.2616 cm^3
• 极化性: 46.33305 Å^3
• 极化表面积: 77.63 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: 3.19
• LOG S: -7.2
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8