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

• ChemBase编号: 359001
• 分子式: C27H31FN6OS
• 平均质量: 506.6380432
• 单一同位素质量: 506.22640886
• SMILES: n1(c(nnc1CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C27H31FN6OS/c1-18(2)15-33-25(30-31-27(33)36-17-23-7-5-6-8-24(23)28)14-29-26(35)22-11-9-21(10-12-22)16-34-20(4)13-19(3)32-34/h5-13,18H,14-17H2,1-4H3,(H,29,35)
• InChIKey: SKSVDRPFHZKWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7905927
• LogD (pH = 7.4): 4.793353
• Log P: 4.7933884
• 摩尔折射率: 156.1522 cm^3
• 极化性: 53.667816 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -9.03
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9