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

• ChemBase编号: 795653
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C20H24FN5O/c1-3-9-25-12-15(13(2)24-25)20(27)26-10-5-4-6-18(26)19-22-16-8-7-14(21)11-17(16)23-19/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: XPCNIXMQIGOEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8894176
• LogD (pH = 7.4): 2.9971097
• Log P: 2.998721
• 摩尔折射率: 112.6511 cm^3
• 极化性: 39.225082 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: 2.39
• LOG S: -3.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4