N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 702955
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)(CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H23FN4O2/c21-16-4-2-15(3-5-16)6-11-24-13-17(12-18(24)26)23-19(27)20(7-8-20)14-25-10-1-9-22-25/h1-5,9-10,17H,6-8,11-14H2,(H,23,27)
• InChIKey: CMXCARBBAIYCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.854732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5674607
• LogD (pH = 7.4): 1.5675923
• Log P: 1.567594
• 摩尔折射率: 109.4224 cm^3
• 极化性: 37.64703 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 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: -2.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7