4-methyl-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 516566
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C16H19N5O/c1-12-7-9-21(10-8-12)16(22)18-14-5-3-13(4-6-14)15-19-17-11-20(15)2/h3-7,11H,8-10H2,1-2H3,(H,18,22)
• InChIKey: WAXFBKIPSVZMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.937627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3816645
• LogD (pH = 7.4): 1.3819952
• Log P: 1.3820006
• 摩尔折射率: 99.947 cm^3
• 极化性: 32.54218 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2