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

• ChemBase编号: 593676
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(ncc1)CC1=CCCN(C1)Cc1cc(cc(c1)C)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1CC1=CCCN(C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H26N4O/c1-15-9-16(2)11-19(10-15)13-23-8-4-5-18(12-23)14-24-20(6-7-21-24)22-17(3)25/h5-7,9-11H,4,8,12-14H2,1-3H3,(H,22,25)
• InChIKey: BLARWWOFXCVNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22815357
• LogD (pH = 7.4): 1.4781268
• Log P: 2.7951117
• 摩尔折射率: 114.6608 cm^3
• 极化性: 38.59035 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5