N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 499387
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(n(cn3)C)nc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C19H18FN5O2/c1-24-11-22-16-6-13(8-21-18(16)24)19(27)23-15-7-17(26)25(10-15)9-12-2-4-14(20)5-3-12/h2-6,8,11,15H,7,9-10H2,1H3,(H,23,27)
• InChIKey: FMKHVXSQLCQPSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8176735
• LogD (pH = 7.4): 0.81810325
• Log P: 0.8181088
• 摩尔折射率: 96.5658 cm^3
• 极化性: 36.675743 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4