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

• ChemBase编号: 474568
• 分子式: C25H27FN6OS
• 平均质量: 478.5848832
• 单一同位素质量: 478.19510873
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nccc2)ccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)Cn2cccn2)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C25H27FN6OS/c1-18(2)15-32-23(29-30-25(32)34-17-21-8-3-4-10-22(21)26)14-27-24(33)20-9-5-7-19(13-20)16-31-12-6-11-28-31/h3-13,18H,14-17H2,1-2H3,(H,27,33)
• InChIKey: UKYJUJQHZKPSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.736244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.462306
• LogD (pH = 7.4): 4.462455
• Log P: 4.4624567
• 摩尔折射率: 146.411 cm^3
• 极化性: 50.148476 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.85
• LOG S: -7.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9