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

• ChemBase编号: 489734
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1cccnc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H22FN7/c20-16-2-1-7-22-19(16)26-9-5-14(6-10-26)18-24-23-17(27(18)15-3-4-15)12-25-11-8-21-13-25/h1-2,7-8,11,13-15H,3-6,9-10,12H2
• InChIKey: YKMCUTOOIJZNSH-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}-3-fluoropyridine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-fluoropyridine
• 别名: 2-{4-[4-cyclopropyl-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): 0.9634398
• LogD (pH = 7.4): 1.4457703
• Log P: 1.5067081
• 摩尔折射率: 102.1665 cm^3
• 极化性: 37.092854 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: 0.8
• LOG S: -2.56
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5