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

• ChemBase编号: 518765
• 分子式: C18H19F2N7O
• 平均质量: 387.3865664
• 单一同位素质量: 387.1619147
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2ncc(cc2F)F)CCC1)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H19F2N7O/c1-25-15(10-26-6-4-21-11-26)23-24-17(25)12-3-2-5-27(9-12)18(28)16-14(20)7-13(19)8-22-16/h4,6-8,11-12H,2-3,5,9-10H2,1H3
• InChIKey: CFGOSACZKRRKIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20437665
• LogD (pH = 7.4): 0.26038498
• Log P: 0.32109436
• 摩尔折射率: 98.7754 cm^3
• 极化性: 35.73968 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -0.9
• LOG S: -2.57
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4