2-{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: 639084
• 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(c2ncccc2F)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cncn1
• InChI: InChI=1S/C17H21FN8/c1-2-26-15(10-25-12-19-11-21-25)22-23-16(26)13-5-8-24(9-6-13)17-14(18)4-3-7-20-17/h3-4,7,11-13H,2,5-6,8-10H2,1H3
• InChIKey: MMXMPRDKGHWVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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: 2-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 2-{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): 1.0160599
• LogD (pH = 7.4): 1.0338545
• Log P: 1.034086
• 摩尔折射率: 109.9299 cm^3
• 极化性: 35.12703 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: 0.7
• LOG S: -2.4
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5