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

• ChemBase编号: 653235
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COc2ccccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)COc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(14-26-11-5-10-21-26)22-23-20(24)16-8-12-25(13-9-16)19(27)15-28-17-6-3-2-4-7-17/h2-7,10-11,16H,8-9,12-15H2,1H3
• InChIKey: UTGHHUKTNNLTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6966983
• LogD (pH = 7.4): 0.69698465
• Log P: 0.6969883
• 摩尔折射率: 117.369 cm^3
• 极化性: 39.849674 Å^3
• 极化表面积: 78.07 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: 1.08
• LOG S: -2.9
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6