5-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 450164
• 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)c2c[nH]c(=O)cc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O2/c1-2-26-16(13-25-9-3-8-21-25)22-23-18(26)14-6-10-24(11-7-14)19(28)15-4-5-17(27)20-12-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3,(H,20,27)
• InChIKey: PMSYOSKXTSZSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7881314
• LogD (pH = 7.4): -0.78809935
• Log P: -0.78784585
• 摩尔折射率: 117.5563 cm^3
• 极化性: 38.814682 Å^3
• 极化表面积: 97.94 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: 1
• Log P: -0.94
• LOG S: -2.49
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5