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

• ChemBase编号: 686834
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5O/c1-3-24-11(2)9-15(22-24)18(25)23-8-4-5-16(23)17-20-13-7-6-12(19)10-14(13)21-17/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,20,21)
• InChIKey: GDVNIEANYPARGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.376506
• LogD (pH = 7.4): 2.484062
• Log P: 2.4856713
• 摩尔折射率: 103.7123 cm^3
• 极化性: 35.5554 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3