2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 340570
• 分子式: C17H30N6O2S
• 平均质量: 382.5241
• 单一同位素质量: 382.21509523
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C17H30N6O2S/c1-3-15-18-17(20-19-15)26-12-16(25)23-9-13(14(10-23)11-24)8-22-6-4-21(2)5-7-22/h13-14,24H,3-12H2,1-2H3,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: AOAVLELFDQFAMY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.701487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9815183
• LogD (pH = 7.4): -1.2568867
• Log P: -0.8738578
• 摩尔折射率: 106.1717 cm^3
• 极化性: 40.322952 Å^3
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.46
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 7