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

• ChemBase编号: 662668
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n1nc2c(n1C)ncc(C(=O)N(Cc1nc(sc1)c1ccccc1)C)c2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nnn2C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6OS/c1-23(10-14-11-26-17(20-14)12-6-4-3-5-7-12)18(25)13-8-15-16(19-9-13)24(2)22-21-15/h3-9,11H,10H2,1-2H3
• InChIKey: FBZVJDWJXFHIKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.36214
• LogD (pH = 7.4): 2.362247
• Log P: 2.3622484
• 摩尔折射率: 120.342 cm^3
• 极化性: 38.14418 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.84
• LOG S: -3.43
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4