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

• ChemBase编号: 763654
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(12-25-8-2-7-20-25)21-22-17(23)13-5-9-24(10-6-13)18(27)14-3-4-16(26)19-11-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,19,26)
• InChIKey: PGADDAUYJLVPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-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-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[4-methyl-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): -1.1449479
• LogD (pH = 7.4): -1.1449075
• Log P: -1.1446538
• 摩尔折射率: 112.8077 cm^3
• 极化性: 36.98262 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.93
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 4