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

• ChemBase编号: 856821
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H19FN4O2/c1-12-5-6-17-16(7-12)19(24-23-17)20(27)22-15-9-18(26)25(11-15)10-13-3-2-4-14(21)8-13/h2-8,15H,9-11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: BRVZLFXMSTVRLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.413253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3806665
• LogD (pH = 7.4): 2.3766294
• Log P: 2.3807185
• 摩尔折射率: 99.6472 cm^3
• 极化性: 38.188606 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: 1.7
• LOG S: -3.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4