2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 639263
• 分子式: C20H32N8O
• 平均质量: 400.52108
• 单一同位素质量: 400.26990768
• SMILES: c1(n(c(nn1)C1CCN(CC(=O)N2CCN(CC2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(=O)N1CCN(CC1)C)Cn1cccn1
• InChI: InChI=1S/C20H32N8O/c1-3-28-18(15-27-8-4-7-21-27)22-23-20(28)17-5-9-25(10-6-17)16-19(29)26-13-11-24(2)12-14-26/h4,7-8,17H,3,5-6,9-16H2,1-2H3
• InChIKey: RBTNQLOXPCKHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 1-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8273273
• LogD (pH = 7.4): -1.1308734
• Log P: -0.7244893
• 摩尔折射率: 125.6346 cm^3
• 极化性: 42.871098 Å^3
• 极化表面积: 75.32 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: 0
• Log P: 0.4
• LOG S: -2.46
• 极化表面积: 75.32 Å^2
• 可自由旋转的化学键: 6