N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 396169
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: n1(c2ncc(C(=O)NC3CC(=O)N(C3)Cc3cc(F)ccc3)cc2)cnnc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H17FN6O2/c20-15-3-1-2-13(6-15)9-25-10-16(7-18(25)27)24-19(28)14-4-5-17(21-8-14)26-11-22-23-12-26/h1-6,8,11-12,16H,7,9-10H2,(H,24,28)
• InChIKey: MKIRLUKOKHMCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.493989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33746618
• LogD (pH = 7.4): 0.33787757
• Log P: 0.33788285
• 摩尔折射率: 111.2841 cm^3
• 极化性: 36.835484 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.36
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5