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

• ChemBase编号: 757803
• 分子式: C16H22N10O
• 平均质量: 370.41228
• 单一同位素质量: 370.19780537
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2nccn2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1nccn1)Cn1ncnc1
• InChI: InChI=1S/C16H22N10O/c1-2-25-14(9-24-12-17-11-20-24)21-22-16(25)13-3-7-23(8-4-13)15(27)10-26-18-5-6-19-26/h5-6,11-13H,2-4,7-10H2,1H3
• InChIKey: SJGYXBWYSBDDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7232585
• LogD (pH = 7.4): -1.7228968
• Log P: -1.7228922
• 摩尔折射率: 122.6605 cm^3
• 极化性: 36.15274 Å^3
• 极化表面积: 112.44 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: 7
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.28
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6