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

• ChemBase编号: 780479
• 分子式: C26H29FN6OS
• 平均质量: 492.6114632
• 单一同位素质量: 492.2107588
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)n2nc(cc2C)C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C26H29FN6OS/c1-17(2)15-32-24(29-30-26(32)35-16-21-8-5-6-11-23(21)27)14-28-25(34)20-9-7-10-22(13-20)33-19(4)12-18(3)31-33/h5-13,17H,14-16H2,1-4H3,(H,28,34)
• InChIKey: MFXZNLCZEFNJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-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: 14.988916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.725532
• LogD (pH = 7.4): 4.7268567
• Log P: 4.7268734
• 摩尔折射率: 140.9979 cm^3
• 极化性: 52.577595 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -8.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8