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

• ChemBase编号: 509768
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2c(=O)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cn1ccccc1=O
• InChI: InChI=1S/C19H23N7O2/c1-23-16(13-26-10-4-8-20-26)21-22-19(23)15-6-11-24(12-7-15)18(28)14-25-9-3-2-5-17(25)27/h2-5,8-10,15H,6-7,11-14H2,1H3
• InChIKey: WETLKJDWGPMFNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.2949
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87833816
• LogD (pH = 7.4): -0.87805194
• Log P: -0.8780483
• 摩尔折射率: 117.7898 cm^3
• 极化性: 38.814865 Å^3
• 极化表面积: 89.15 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: -0.5
• LOG S: -2.86
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 5