N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}pentanamide

• ChemBase编号: 653757
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(n(ncc1)CC1=CCCN(C1)C)NC(=O)CCCC
• Canonical SMILES: CCCCC(=O)Nc1ccnn1CC1=CCCN(C1)C
• InChI: InChI=1S/C15H24N4O/c1-3-4-7-15(20)17-14-8-9-16-19(14)12-13-6-5-10-18(2)11-13/h6,8-9H,3-5,7,10-12H2,1-2H3,(H,17,20)
• InChIKey: GJRMPVLEPIKSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}pentanamide
• IUPAC传统名: N-{2-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrazol-3-yl}pentanamide
• 别名: N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}pentanamide

理论计算性质

JChem

• Acid pKa: 13.519122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2621136
• LogD (pH = 7.4): 0.4847405
• Log P: 1.633469
• 摩尔折射率: 93.7947 cm^3
• 极化性: 30.987942 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6