6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 415121
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(c2ncc(C(=O)NCCC)cc2)CC1)C)CC
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H28N6O2/c1-4-10-20-18(26)15-6-7-16(21-13-15)24-11-8-14(9-12-24)17-22-23(3)19(27)25(17)5-2/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,20,26)
• InChIKey: OUUBRPWJMLNSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• 别名: 6-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.616334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8628708
• LogD (pH = 7.4): 1.9512188
• Log P: 1.9524795
• 摩尔折射率: 105.3367 cm^3
• 极化性: 38.989735 Å^3
• 极化表面积: 81.14 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.46
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6