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

• ChemBase编号: 338436
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)C
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(11-24-8-6-19-12-24)21-22-17(23)14-3-2-7-25(10-14)18(27)13-4-5-16(26)20-9-13/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,20,26)
• InChIKey: HLLYIUQXNHGZRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8368756
• LogD (pH = 7.4): -1.3723598
• Log P: -1.3114003
• 摩尔折射率: 101.6018 cm^3
• 极化性: 36.988598 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: -1.8
• LOG S: -1.65
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 4