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

• ChemBase编号: 852046
• 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(C(=O)CN2CCCCCC2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCCCCC1)Cn1cncn1
• InChI: InChI=1S/C20H32N8O/c1-2-28-18(13-27-16-21-15-22-27)23-24-20(28)17-7-11-26(12-8-17)19(29)14-25-9-5-3-4-6-10-25/h15-17H,2-14H2,1H3
• InChIKey: UOSRQVRJTCFGRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7772028
• LogD (pH = 7.4): -1.0147777
• Log P: 0.036806315
• 摩尔折射率: 125.5016 cm^3
• 极化性: 42.39207 Å^3
• 极化表面积: 84.97 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: 1.05
• LOG S: -3.02
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6