1-(4-methyl-5-phenylthiophene-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 685064
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C19H19N5O2S/c1-13-11-15(27-16(13)14-5-3-2-4-6-14)18(25)23-7-9-24(10-8-23)19(26)17-20-12-21-22-17/h2-6,11-12H,7-10H2,1H3,(H,20,21,22)
• InChIKey: YMAPTBRSXZZNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-5-phenylthiophene-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(4-methyl-5-phenylthiophene-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(4-methyl-5-phenyl-2-thienyl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3941746
• LogD (pH = 7.4): 2.335773
• Log P: 2.3949747
• 摩尔折射率: 105.2954 cm^3
• 极化性: 39.55904 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3