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

• ChemBase编号: 326380
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(F)cnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cncc(c1)F)Cn1cccn1
• InChI: InChI=1S/C19H22FN7O/c1-2-27-17(13-26-7-3-6-22-26)23-24-18(27)14-4-8-25(9-5-14)19(28)15-10-16(20)12-21-11-15/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3
• InChIKey: VTNSMYURHPFHOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31579757
• LogD (pH = 7.4): 0.31609285
• Log P: 0.31609663
• 摩尔折射率: 114.8855 cm^3
• 极化性: 37.7847 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.35
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5