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

• ChemBase编号: 844938
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)C2CCCCC2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H28N4OS/c1-3-12-25-19(14-22-20(26)18-10-5-4-6-11-18)23-24-21(25)27-15-17-9-7-8-16(2)13-17/h3,7-9,13,18H,1,4-6,10-12,14-15H2,2H3,(H,22,26)
• InChIKey: MOHHCVKENQBIRP-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]cyclohexanecarboxamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.347474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4270916
• LogD (pH = 7.4): 4.427117
• Log P: 4.4271173
• 摩尔折射率: 113.67 cm^3
• 极化性: 43.02684 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8