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

• ChemBase编号: 590016
• 分子式: C23H29FN6OS
• 平均质量: 456.5793632
• 单一同位素质量: 456.2107588
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(cc1C)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C23H29FN6OS/c1-16-12-17(2)29(28-16)14-22(31)25-13-21-26-27-23(32-15-18-6-4-3-5-7-18)30(21)20-10-8-19(24)9-11-20/h8-12,18H,3-7,13-15H2,1-2H3,(H,25,31)
• InChIKey: SRSJOPDWCUBIDA-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-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.2410965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6902483
• LogD (pH = 7.4): 3.6927433
• Log P: 3.692781
• 摩尔折射率: 147.8531 cm^3
• 极化性: 48.09151 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: 3.4
• LOG S: -7.86
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8