3-(3-methyl-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: 518018
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1)C)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CCn2ccc(n2)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H26N6OS/c1-4-10-27-19(14-22-20(28)9-12-26-11-8-17(3)25-26)23-24-21(27)29-15-18-7-5-6-16(2)13-18/h4-8,11,13H,1,9-10,12,14-15H2,2-3H3,(H,22,28)
• InChIKey: NBCYFSSUTZOISK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.170802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7833323
• LogD (pH = 7.4): 2.7844186
• Log P: 2.784433
• 摩尔折射率: 130.161 cm^3
• 极化性: 44.553513 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: 1.65
• LOG S: -6.19
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 10