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

• ChemBase编号: 701550
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-12(23-9-16-10)6-7-18(2)14(21)11-4-5-13-17-19(3)15(22)20(13)8-11/h9,11H,4-8H2,1-3H3
• InChIKey: KQHGKWQWVSVAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-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): 0.5135356
• LogD (pH = 7.4): 0.5138594
• Log P: 0.5138635
• 摩尔折射率: 87.2188 cm^3
• 极化性: 33.037617 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: -2.0
• LOG S: -1.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4