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

• ChemBase编号: 578234
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN6O/c1-25-18(14-27-10-4-9-22-27)23-24-20(25)15-7-11-26(12-8-15)19(28)13-16-5-2-3-6-17(16)21/h2-6,9-10,15H,7-8,11-14H2,1H3
• InChIKey: KDIDQQNOEMRANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1568365
• LogD (pH = 7.4): 1.1571229
• Log P: 1.1571264
• 摩尔折射率: 116.3452 cm^3
• 极化性: 38.849773 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5