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

• ChemBase编号: 528886
• 分子式: C24H24N6OS
• 平均质量: 444.55196
• 单一同位素质量: 444.17323042
• SMILES: n1(c(nnc1CNC(=O)c1ccc(n2nccc2)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)n2cccn2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C24H24N6OS/c1-3-13-29-22(27-28-24(29)32-17-19-7-4-6-18(2)15-19)16-25-23(31)20-8-10-21(11-9-20)30-14-5-12-26-30/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,31)
• InChIKey: XSMVLFZHDCRHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2535253
• LogD (pH = 7.4): 4.2536073
• Log P: 4.253608
• 摩尔折射率: 131.5 cm^3
• 极化性: 49.16195 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: 3.42
• LOG S: -7.67
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9