2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 423924
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H22N6OS/c1-13-18-16(20-19-13)24-12-15(23)22-10-8-21(9-11-22)7-4-14-2-5-17-6-3-14/h2-3,5-6H,4,7-12H2,1H3,(H,18,19,20)
• InChIKey: QEVLWXPXZLWXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(2-pyridin-4-ylethyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.317474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26324323
• LogD (pH = 7.4): 0.83289796
• Log P: 0.7772413
• 摩尔折射率: 96.8847 cm^3
• 极化性: 36.45872 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.53
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6