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

• ChemBase编号: 820784
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: C1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)(CC1)Cn1nccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21FN4O2/c20-15-4-1-3-14(9-15)11-23-12-16(10-17(23)25)22-18(26)19(5-6-19)13-24-8-2-7-21-24/h1-4,7-9,16H,5-6,10-13H2,(H,22,26)
• InChIKey: XNXDKTPVTQWXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2787994
• LogD (pH = 7.4): 1.2789311
• Log P: 1.2789328
• 摩尔折射率: 104.6674 cm^3
• 极化性: 35.812866 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6