N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 710863
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H22N6O3/c1-10-3-4-12(25-10)9-22-6-5-17-16(24)13(22)7-15(23)18-8-14-19-11(2)20-21-14/h3-4,13H,5-9H2,1-2H3,(H,17,24)(H,18,23)(H,19,20,21)
• InChIKey: ZKIVWAHQWTVPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.045544
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2932544
• LogD (pH = 7.4): -0.7122168
• Log P: -0.6864285
• 摩尔折射率: 91.6495 cm^3
• 极化性: 34.2795 Å^3
• 极化表面积: 116.15 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: 6
• 质子供体: 3
• Log P: -1.62
• LOG S: -1.65
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6