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

• ChemBase编号: 751174
• 分子式: C27H30N6OS
• 平均质量: 486.6317
• 单一同位素质量: 486.22018061
• SMILES: n1(c(nnc1CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C27H30N6OS/c1-5-13-32-25(29-30-27(32)35-18-23-8-6-7-19(2)14-23)16-28-26(34)24-11-9-22(10-12-24)17-33-21(4)15-20(3)31-33/h5-12,14-15H,1,13,16-18H2,2-4H3,(H,28,34)
• InChIKey: NMYYCZFRJHIEKM-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-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.869553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6482606
• LogD (pH = 7.4): 4.651019
• Log P: 4.6510544
• 摩尔折射率: 156.3955 cm^3
• 极化性: 53.767483 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: 3.01
• LOG S: -8.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10