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

• ChemBase编号: 593413
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nncc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1ccnn1)Cn1ccnc1
• InChI: InChI=1S/C17H23N9O/c1-2-26-15(11-23-9-5-18-13-23)20-21-17(26)14-3-7-24(8-4-14)16(27)12-25-10-6-19-22-25/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3
• InChIKey: VYUWCZSGEKJDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5896767
• LogD (pH = 7.4): -1.1249115
• Log P: -1.0642023
• 摩尔折射率: 111.8629 cm^3
• 极化性: 37.007515 Å^3
• 极化表面积: 99.55 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: -0.58
• LOG S: -2.71
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6