N,2-dimethyl-3-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase编号: 645905
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O2S/c1-22(11-15-12-27-17(20-15)13-6-4-3-5-7-13)18(25)14-8-9-16-21-23(2)19(26)24(16)10-14/h3-7,12,14H,8-11H2,1-2H3
• InChIKey: NSDAETVFJVJFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-3-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: N,2-dimethyl-3-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.067527
• LogD (pH = 7.4): 2.0676336
• Log P: 2.0676348
• 摩尔折射率: 112.5572 cm^3
• 极化性: 39.639824 Å^3
• 极化表面积: 69.11 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: 0
• Log P: -0.08
• LOG S: -3.24
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4