3,3-dimethyl-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazin-2-one

• ChemBase编号: 561354
• 分子式: C11H17N5O2S
• 平均质量: 283.34998
• 单一同位素质量: 283.11029581
• SMILES: N1(C(C(=O)NCC1)(C)C)C(=O)CSc1n(cnn1)C
• Canonical SMILES: O=C(N1CCNC(=O)C1(C)C)CSc1nncn1C
• InChI: InChI=1S/C11H17N5O2S/c1-11(2)9(18)12-4-5-16(11)8(17)6-19-10-14-13-7-15(10)3/h7H,4-6H2,1-3H3,(H,12,18)
• InChIKey: MAJVFWICVJQCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazin-2-one
• IUPAC传统名: 3,3-dimethyl-4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazin-2-one
• 别名: 3,3-dimethyl-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.6051855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0378758
• LogD (pH = 7.4): -1.0377536
• Log P: -1.0377518
• 摩尔折射率: 74.2474 cm^3
• 极化性: 27.614403 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3