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

• ChemBase编号: 818898
• 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)Cn2ncc(c2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1ncc(c1)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-3-27-17(12-24-9-6-20-14-24)22-23-19(27)16-4-7-25(8-5-16)18(28)13-26-11-15(2)10-21-26/h6,9-11,14,16H,3-5,7-8,12-13H2,1-2H3
• InChIKey: ZJYMUKQNVDMBFB-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-(4-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-(4-methylpyrazol-1-yl)ethanone
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-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): -0.6954753
• LogD (pH = 7.4): -0.23061556
• Log P: -0.16990505
• 摩尔折射率: 118.5471 cm^3
• 极化性: 39.60967 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