4-(4-{1-[(3-methylphenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)butanamide

• ChemBase编号: 722022
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)Cc1cc(ccc1)C)C1=CCN(CC1)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O/c1-16-4-2-5-17(12-16)14-24-15-19(13-22-24)18-7-10-23(11-8-18)9-3-6-20(21)25/h2,4-5,7,12-13,15H,3,6,8-11,14H2,1H3,(H2,21,25)
• InChIKey: CKAZSSYGMREDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(3-methylphenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)butanamide
• IUPAC传统名: 4-(4-{1-[(3-methylphenyl)methyl]pyrazol-4-yl}-3,6-dihydro-2H-pyridin-1-yl)butanamide
• 别名: 4-[4-[1-(3-methylbenzyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]butanamide

理论计算性质

JChem

• Acid pKa: 16.2885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6557509
• LogD (pH = 7.4): 1.0968975
• Log P: 2.2128892
• 摩尔折射率: 113.3881 cm^3
• 极化性: 38.672607 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7
• 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: -3.61
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7