N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 366694
• 分子式: C18H17FN6O2
• 平均质量: 368.3649832
• 单一同位素质量: 368.13970203
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C18H17FN6O2/c1-11-5-6-25-16(22-23-18(25)20-11)17(27)21-14-8-15(26)24(10-14)9-12-3-2-4-13(19)7-12/h2-7,14H,8-10H2,1H3,(H,21,27)
• InChIKey: NFWGKBDBXCIRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.336563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45910305
• LogD (pH = 7.4): -0.45910305
• Log P: -0.4591026
• 摩尔折射率: 97.9794 cm^3
• 极化性: 35.201828 Å^3
• 极化表面积: 92.49 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4