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

• ChemBase编号: 712366
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CCn2nc(cc2C)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C22H28N6OS/c1-5-10-27-20(14-23-21(29)9-11-28-18(4)13-17(3)26-28)24-25-22(27)30-15-19-8-6-7-16(2)12-19/h5-8,12-13H,1,9-11,14-15H2,2-4H3,(H,23,29)
• InChIKey: FDYYUOVUCJTXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9809377
• LogD (pH = 7.4): 2.9839551
• Log P: 2.9839942
• 摩尔折射率: 135.3107 cm^3
• 极化性: 46.3156 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: 1.92
• LOG S: -6.65
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10