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

• ChemBase编号: 620690
• 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)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H22FN5O/c1-2-3-15-14(11-21-24-15)19(26)25-8-6-12(7-9-25)18-22-16-5-4-13(20)10-17(16)23-18/h4-5,10-12H,2-3,6-9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: GOVAUGOBHPBXEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.315358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4620328
• LogD (pH = 7.4): 2.6700726
• Log P: 2.673624
• 摩尔折射率: 97.8004 cm^3
• 极化性: 37.467354 Å^3
• 极化表面积: 77.67 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: 2.47
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4