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

• ChemBase编号: 684038
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccc2C)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)Cn1nccc1C
• InChI: InChI=1S/C18H24N8O/c1-14-3-6-20-26(14)12-17(27)25-8-4-15(5-9-25)18-22-21-16(23(18)2)11-24-10-7-19-13-24/h3,6-7,10,13,15H,4-5,8-9,11-12H2,1-2H3
• InChIKey: UAROCIZQIZMHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-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): -1.3663749
• LogD (pH = 7.4): -0.90128666
• Log P: -0.8405731
• 摩尔折射率: 113.907 cm^3
• 极化性: 37.77478 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.12
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5