3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 587958
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(C(=O)N2CCN(C(=O)CCc3c(ncs3)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)CCc1scnc1C
• InChI: InChI=1S/C14H18N6O2S/c1-10-11(23-9-16-10)2-3-12(21)19-4-6-20(7-5-19)14(22)13-15-8-17-18-13/h8-9H,2-7H2,1H3,(H,15,17,18)
• InChIKey: PFMWOOPQSKKBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.2262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15082984
• LogD (pH = 7.4): -0.20885648
• Log P: -0.14964998
• 摩尔折射率: 86.8344 cm^3
• 极化性: 31.752068 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.78
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4