2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine

• ChemBase编号: 331296
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: c1(n(c(nn1)C1CCN(c2ncccc2F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cccn1
• InChI: InChI=1S/C18H22FN7/c1-2-26-16(13-25-10-4-9-21-25)22-23-17(26)14-6-11-24(12-7-14)18-15(19)5-3-8-20-18/h3-5,8-10,14H,2,6-7,11-13H2,1H3
• InChIKey: HTXNYNNBHMMNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine

理论计算性质

JChem

• LogD (pH = 7.4): 1.7203748
• Log P: 1.7206056
• 摩尔折射率: 110.7558 cm^3
• 极化性: 35.970947 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7026333

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0