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

• ChemBase编号: 774184
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1cncc1
• InChI: InChI=1S/C18H22FN7/c1-2-26-16(12-24-11-8-20-13-24)22-23-17(26)14-5-9-25(10-6-14)18-15(19)4-3-7-21-18/h3-4,7-8,11,13-14H,2,5-6,9-10,12H2,1H3
• InChIKey: DNDLIGDRNHPZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 2-{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): 0.85463125
• LogD (pH = 7.4): 1.3370129
• Log P: 1.3979516
• 摩尔折射率: 99.7039 cm^3
• 极化性: 35.976994 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: 1.36
• LOG S: -2.95
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5