N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 542441
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1(c2ncc(C(=O)N(Cc3nc(sc3)C(C)C)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H18N6OS/c1-11(2)15-20-13(8-24-15)7-21(3)16(23)12-4-5-14(17-6-12)22-9-18-19-10-22/h4-6,8-11H,7H2,1-3H3
• InChIKey: VDMPCWWECNMHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.281058
• LogD (pH = 7.4): 1.2820482
• Log P: 1.2820609
• 摩尔折射率: 104.1919 cm^3
• 极化性: 34.34724 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.09
• LOG S: -2.93
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5