3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 681549
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2n[nH]c(c2C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H22FN5O/c1-11-12(2)23-24-14(11)7-8-18(26)25-9-3-4-17(25)19-21-15-6-5-13(20)10-16(15)22-19/h5-6,10,17H,3-4,7-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: HPMSIJGGCJBUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3219464
• LogD (pH = 7.4): 2.429795
• Log P: 2.4314084
• 摩尔折射率: 97.3895 cm^3
• 极化性: 37.598183 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.467247

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4