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

• ChemBase编号: 316202
• 分子式: C25H27FN6OS
• 平均质量: 478.5848832
• 单一同位素质量: 478.19510873
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1)C)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C25H27FN6OS/c1-18-5-3-4-6-20(18)17-34-25-29-28-23(32(25)22-9-7-21(26)8-10-22)11-14-27-24(33)13-16-31-15-12-19(2)30-31/h3-10,12,15H,11,13-14,16-17H2,1-2H3,(H,27,33)
• InChIKey: ORDHDQAFSMNFMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.089755
• LogD (pH = 7.4): 4.0908422
• Log P: 4.090856
• 摩尔折射率: 156.011 cm^3
• 极化性: 51.037083 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: 2.8
• LOG S: -7.93
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10