N-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-2-fluorobenzamide

• ChemBase编号: 683845
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCNC(=O)c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-13-11-14(2)24(22-13)15-8-10-23(12-15)18(25)7-9-21-19(26)16-5-3-4-6-17(16)20/h3-6,11,15H,7-10,12H2,1-2H3,(H,21,26)
• InChIKey: QYMMGXBSKWBJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-2-fluorobenzamide
• IUPAC传统名: N-{3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-2-fluorobenzamide
• 别名: N-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

Provided by Chembridge

• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 107.9493 cm^3
• 极化性: 36.169926 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.051615
• LogD (pH = 7.4): 1.0543485
• Log P: 1.054384