N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 473870
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H21FN4O2/c20-13-5-3-4-12(8-13)10-24-11-14(9-17(24)25)21-19(26)18-15-6-1-2-7-16(15)22-23-18/h3-5,8,14H,1-2,6-7,9-11H2,(H,21,26)(H,22,23)
• InChIKey: KSAVOTIYRXCRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0647628
• LogD (pH = 7.4): 2.0647662
• Log P: 2.0647671
• 摩尔折射率: 95.792 cm^3
• 极化性: 35.463665 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4