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

• ChemBase编号: 429202
• 分子式: C16H14N6OS2
• 平均质量: 370.45196
• 单一同位素质量: 370.0670511
• SMILES: n1nc2c(n1C)ncc(C(=O)N(Cc1nc(sc1)c1sccc1)C)c2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)nnn2C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H14N6OS2/c1-21(8-11-9-25-15(18-11)13-4-3-5-24-13)16(23)10-6-12-14(17-7-10)22(2)20-19-12/h3-7,9H,8H2,1-2H3
• InChIKey: LGLPFSKFCWTJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[2-(thiophen-2-yl)-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-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• 别名: N,3-dimethyl-N-{[2-(2-thienyl)-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): 2.1393697
• LogD (pH = 7.4): 2.139396
• Log P: 2.1393964
• 摩尔折射率: 117.2319 cm^3
• 极化性: 36.862637 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: 1.44
• LOG S: -3.13
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4