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

• ChemBase编号: 477922
• 分子式: C17H20FN7
• 平均质量: 341.3860032
• 单一同位素质量: 341.1764219
• SMILES: c1(n(c(nn1)C1CN(c2c(F)cncc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1F)Cn1cccn1
• InChI: InChI=1S/C17H20FN7/c1-23-16(12-25-9-3-6-20-25)21-22-17(23)13-4-2-8-24(11-13)15-5-7-19-10-14(15)18/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3
• InChIKey: LGNOIGYWQHZDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.24751917
• LogD (pH = 7.4): 0.8907958
• Log P: 0.92524755
• 摩尔折射率: 105.5397 cm^3
• 极化性: 34.13501 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: 1.16
• LOG S: -2.68
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4