N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 564500
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C18H20N6O2S/c1-11-20-16-12(5-3-10-24(16)22-11)21-18(26)23-9-4-6-13(23)14-7-8-15(27-14)17(25)19-2/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H,19,25)(H,21,26)
• InChIKey: DUIAFBPZCVQUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidine-1-carboxamide
• 别名: 2-{5-[(methylamino)carbonyl]-2-thienyl}-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.081863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5840225
• LogD (pH = 7.4): 2.5840776
• Log P: 2.5841668
• 摩尔折射率: 115.1821 cm^3
• 极化性: 37.99249 Å^3
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.41
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3