6-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyridine-3-carboxamide

• ChemBase编号: 597682
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2ncc(C(=O)NCC)cc2)CC1)CN(C)C)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-5-20-19(27)15-6-7-16(21-12-15)26-10-8-14(9-11-26)18-23-22-17(25(18)4)13-24(2)3/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,20,27)
• InChIKey: RBJPKHXIPNXEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyridine-3-carboxamide
• 别名: 6-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.620005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.749503
• LogD (pH = 7.4): 0.3805187
• Log P: 0.4412836
• 摩尔折射率: 109.5412 cm^3
• 极化性: 39.838177 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6