N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 667624
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H21N7O2/c1-11-20-14(22-21-11)9-19-15(24)7-13-16(25)18-5-6-23(13)10-12-3-2-4-17-8-12/h2-4,8,13H,5-7,9-10H2,1H3,(H,18,25)(H,19,24)(H,20,21,22)
• InChIKey: YNEWPALFPNRDPA-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-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.0454645
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6440034
• LogD (pH = 7.4): -1.1538042
• Log P: -1.1323166
• 摩尔折射率: 91.952 cm^3
• 极化性: 34.711895 Å^3
• 极化表面积: 115.9 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: -2.73
• LOG S: 0.46
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6