1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 413090
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)COCc2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-7-13(2)25(23-12)15-5-6-24(9-15)19(26)11-27-10-18-21-16-4-3-14(20)8-17(16)22-18/h3-4,7-8,15H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: SUKRVJKTTOQTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethoxy}methyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9023981
• LogD (pH = 7.4): 0.97716105
• Log P: 0.9782562
• 摩尔折射率: 109.0794 cm^3
• 极化性: 38.30847 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5