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

• ChemBase编号: 338473
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cn(nc1)Cc1ccc(cc1)CC)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: CCc1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C20H26N4O/c1-2-16-3-5-17(6-4-16)14-24-15-19(13-22-24)18-7-10-23(11-8-18)12-9-20(21)25/h3-7,13,15H,2,8-12,14H2,1H3,(H2,21,25)
• InChIKey: GVNWJAOMUAILBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42342505
• LogD (pH = 7.4): 1.3415375
• Log P: 2.3687966
• 摩尔折射率: 113.2341 cm^3
• 极化性: 38.671516 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: 1.25
• LOG S: -2.73
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7