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

• ChemBase编号: 610317
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cc2cc(O)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(14-26-10-4-8-21-26)22-23-20(24)16-6-3-9-25(13-16)19(28)12-15-5-2-7-17(27)11-15/h2,4-5,7-8,10-11,16,27H,3,6,9,12-14H2,1H3
• InChIKey: VXSZHDSKBNCVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-{3-[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-(3-hydroxyphenyl)-1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 3-(2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)phenol

理论计算性质

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.04

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.438061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86643314
• LogD (pH = 7.4): 0.862826
• Log P: 0.8667667
• 摩尔折射率: 117.9557 cm^3
• 极化性: 39.776123 Å^3
• 极化表面积: 89.07 Å^2