N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylpyridine-4-carboxamide

• ChemBase编号: 322477
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2c(cncc2)C)CCC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCCC(C1)CNC(=O)c1ccncc1C
• InChI: InChI=1S/C19H25N5O/c1-3-24-14-17(11-22-24)13-23-8-4-5-16(12-23)10-21-19(25)18-6-7-20-9-15(18)2/h3,6-7,9,11,14,16H,1,4-5,8,10,12-13H2,2H3,(H,21,25)
• InChIKey: MISAUVDQMNTEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylpyridine-4-carboxamide
• IUPAC传统名: N-({1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylpyridine-4-carboxamide
• 别名: 3-methyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.53606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0433863
• LogD (pH = 7.4): 0.7382655
• Log P: 1.5292823
• 摩尔折射率: 110.2959 cm^3
• 极化性: 37.630943 Å^3
• 极化表面积: 63.05 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: 1.07
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6