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

• ChemBase编号: 497515
• 分子式: C19H20N4OS2
• 平均质量: 384.5183
• 单一同位素质量: 384.10785328
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccs2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C19H20N4OS2/c1-3-9-23-17(12-20-18(24)16-8-5-10-25-16)21-22-19(23)26-13-15-7-4-6-14(2)11-15/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,24)
• InChIKey: ZNEBLDULNILWKT-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]thiophene-2-carboxamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.978322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.080645
• LogD (pH = 7.4): 4.0806704
• Log P: 4.080671
• 摩尔折射率: 110.0282 cm^3
• 极化性: 40.75445 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: 2.68
• LOG S: -6.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8