2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 710580
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2cc(n[nH]2)C2CC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H22FN5/c20-14-3-4-16-18(9-14)22-19(21-16)13-5-7-25(8-6-13)11-15-10-17(24-23-15)12-1-2-12/h3-4,9-10,12-13H,1-2,5-8,11H2,(H,21,22)(H,23,24)
• InChIKey: WFKXIBVWSWUSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.454712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09449498
• LogD (pH = 7.4): 2.2391794
• Log P: 2.871721
• 摩尔折射率: 95.5201 cm^3
• 极化性: 37.173283 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.14
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4