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

• ChemBase编号: 412058
• 分子式: C28H26N6O2S
• 平均质量: 510.61004
• 单一同位素质量: 510.1837951
• SMILES: n1(c(nnc1CNC(=O)c1ccc(n2nccc2)cc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(cc2)n2cccn2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C28H26N6O2S/c1-36-25-10-5-9-24(19-25)34-26(31-32-28(34)37-18-15-21-7-3-2-4-8-21)20-29-27(35)22-11-13-23(14-12-22)33-17-6-16-30-33/h2-14,16-17,19H,15,18,20H2,1H3,(H,29,35)
• InChIKey: FWRCBWDHVDQVAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.182888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7978134
• LogD (pH = 7.4): 4.7978845
• Log P: 4.7978854
• 摩尔折射率: 158.6112 cm^3
• 极化性: 56.674496 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 4.55
• LOG S: -8.7
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9