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

• ChemBase编号: 602699
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nc(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1ccc(n1)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-3-27-17(12-24-11-7-20-14-24)21-22-19(27)16-5-8-25(9-6-16)18(28)13-26-10-4-15(2)23-26/h4,7,10-11,14,16H,3,5-6,8-9,12-13H2,1-2H3
• InChIKey: CDFCLQNWHATAPJ-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-(3-methyl-1H-pyrazol-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-(3-methylpyrazol-1-yl)ethanone
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0783094
• LogD (pH = 7.4): -0.6126766
• Log P: -0.5519563
• 摩尔折射率: 118.0974 cm^3
• 极化性: 39.6071 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.36
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6