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

• ChemBase编号: 444376
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2cc(C(=O)NC)ccn2)CC1)CN(C)C)CC
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-5-26-17(13-24(3)4)22-23-18(26)14-7-10-25(11-8-14)16-12-15(6-9-21-16)19(27)20-2/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3,(H,20,27)
• InChIKey: NLWFNEPUMKFHBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7180813
• LogD (pH = 7.4): 0.38151717
• Log P: 0.4412836
• 摩尔折射率: 109.5412 cm^3
• 极化性: 39.838295 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: -1.67
• LOG S: -1.79
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6