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

• ChemBase编号: 760706
• 分子式: C17H20FN7
• 平均质量: 341.3860032
• 单一同位素质量: 341.1764219
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(F)cncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1F)Cn1cncc1
• InChI: InChI=1S/C17H20FN7/c1-23-16(11-24-8-6-20-12-24)21-22-17(23)13-3-2-7-25(10-13)15-4-5-19-9-14(15)18/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
• InChIKey: VRPFEDDTGOTCTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.600459
• LogD (pH = 7.4): 0.50743407
• Log P: 0.60259354
• 摩尔折射率: 94.4878 cm^3
• 极化性: 34.14103 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4