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

• ChemBase编号: 863273
• 分子式: C18H19F2N7O
• 平均质量: 387.3865664
• 单一同位素质量: 387.1619147
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncc(cc2F)F)CC1)C)Cn1nccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H19F2N7O/c1-25-15(11-27-6-2-5-22-27)23-24-17(25)12-3-7-26(8-4-12)18(28)16-14(20)9-13(19)10-21-16/h2,5-6,9-10,12H,3-4,7-8,11H2,1H3
• InChIKey: FHNSFXRJVPQACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3,5-difluoro-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 3,5-difluoro-2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.48755094
• LogD (pH = 7.4): 0.48783728
• Log P: 0.48784092
• 摩尔折射率: 109.9813 cm^3
• 极化性: 35.73393 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: -0.57
• LOG S: -2.85
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4