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

• ChemBase编号: 777005
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)F)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1ccc(nc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H22FN7/c20-15-1-4-17(22-11-15)26-8-5-14(6-9-26)19-24-23-18(27(19)16-2-3-16)12-25-10-7-21-13-25/h1,4,7,10-11,13-14,16H,2-3,5-6,8-9,12H2
• InChIKey: JPZNPUYIFDOXTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97494566
• LogD (pH = 7.4): 1.4459192
• Log P: 1.5067081
• 摩尔折射率: 102.1665 cm^3
• 极化性: 37.092113 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: 0.53
• LOG S: -2.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5