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

• ChemBase编号: 844458
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C20H24FN5O/c1-3-8-26-12-16(13(2)24-26)20(27)25-9-6-14(7-10-25)19-22-17-5-4-15(21)11-18(17)23-19/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,22,23)
• InChIKey: UQOQGNZLUPKXIR-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-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(3-methyl-1-propyl-1H-pyrazol-4-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): 2.3199508
• LogD (pH = 7.4): 2.528011
• Log P: 2.5315259
• 摩尔折射率: 113.0611 cm^3
• 极化性: 39.226078 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: 2.32
• LOG S: -3.88
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4