5-fluoro-2-[1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 416071
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H22FN5O/c1-2-9-25-17(5-8-21-25)19(26)24-10-6-13(7-11-24)18-22-15-4-3-14(20)12-16(15)23-18/h3-5,8,12-13H,2,6-7,9-11H2,1H3,(H,22,23)
• InChIKey: QHLDVXXULOPFMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1087017
• LogD (pH = 7.4): 2.3166437
• Log P: 2.3201568
• 摩尔折射率: 108.3471 cm^3
• 极化性: 37.46845 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4