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

• ChemBase编号: 751703
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1cncc1
• InChI: InChI=1S/C18H22FN7/c1-2-26-17(12-24-10-7-21-13-24)22-23-18(26)14-4-8-25(9-5-14)16-3-6-20-11-15(16)19/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3
• InChIKey: XIDWTQYITGZGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 4-{4-[4-ethyl-5-(1H-imidazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4021986
• LogD (pH = 7.4): 0.7079041
• Log P: 0.80349404
• 摩尔折射率: 99.3904 cm^3
• 极化性: 35.972702 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5