N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 691098
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c(sc(c1C)C)C(NC(=O)c1nc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H18N6OS/c1-4-12(16-19-10(2)11(3)24-16)21-15(23)13-6-5-7-14(20-13)22-8-17-18-9-22/h5-9,12H,4H2,1-3H3,(H,21,23)
• InChIKey: OFSUNXWLNHHYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9372466
• LogD (pH = 7.4): 1.9378526
• Log P: 1.9378604
• 摩尔折射率: 103.796 cm^3
• 极化性: 34.275196 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.16
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5