2-(4-methyl-1,4-diazepan-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 571674
• 分子式: C16H29N7O
• 平均质量: 335.44776
• 单一同位素质量: 335.24335858
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCN(CCn2ncnc2)CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H29N7O/c1-19-3-2-4-21(6-5-19)13-16(24)22-10-7-20(8-11-22)9-12-23-15-17-14-18-23/h14-15H,2-13H2,1H3
• InChIKey: HQPQIWCVFAHWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-methyl-4-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.4283895
• LogD (pH = 7.4): -2.726623
• Log P: -1.3941776
• 摩尔折射率: 106.8204 cm^3
• 极化性: 36.29783 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.76
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 5