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

• ChemBase编号: 626352
• 分子式: C17H21FN8
• 平均质量: 356.4006432
• 单一同位素质量: 356.18732093
• SMILES: c1(n(c(nn1)C1CCN(c2c(F)cncc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1cncn1
• InChI: InChI=1S/C17H21FN8/c1-2-26-16(10-25-12-20-11-21-25)22-23-17(26)13-4-7-24(8-5-13)15-3-6-19-9-14(15)18/h3,6,9,11-13H,2,4-5,7-8,10H2,1H3
• InChIKey: WALNKEZSEISUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24076998
• LogD (pH = 7.4): 0.4047457
• Log P: 0.43962842
• 摩尔折射率: 109.6164 cm^3
• 极化性: 35.12279 Å^3
• 极化表面积: 77.55 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: 0.63
• LOG S: -2.34
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5