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

• ChemBase编号: 581977
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H22FN5O/c1-3-8-24-11-14(12(2)23-24)19(26)25-9-4-5-17(25)18-21-15-7-6-13(20)10-16(15)22-18/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H,21,22)
• InChIKey: TWGLOINCTJIZPQ-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)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4448528
• LogD (pH = 7.4): 2.5525413
• Log P: 2.5541523
• 摩尔折射率: 108.0501 cm^3
• 极化性: 37.387203 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: 1.83
• LOG S: -3.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4