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

• ChemBase编号: 500070
• 分子式: C17H20FN7
• 平均质量: 341.3860032
• 单一同位素质量: 341.1764219
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cncc1
• InChI: InChI=1S/C17H20FN7/c1-23-15(11-24-10-7-19-12-24)21-22-16(23)13-4-8-25(9-5-13)17-14(18)3-2-6-20-17/h2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3
• InChIKey: YMUTZOMCACGRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-2-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-2-{4-[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): 0.49777648
• LogD (pH = 7.4): 0.98020416
• Log P: 1.0411437
• 摩尔折射率: 94.9553 cm^3
• 极化性: 34.145607 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: 0.82
• LOG S: -2.39
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4