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

• ChemBase编号: 539482
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(=CCC2)CNC(=O)C)ccc1
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-15-10-16(2)24(22-15)20-8-4-6-18(11-20)13-23-9-5-7-19(14-23)12-21-17(3)25/h4,6-8,10-11H,5,9,12-14H2,1-3H3,(H,21,25)
• InChIKey: RKQDEJZIMCVLEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.781354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0660784
• LogD (pH = 7.4): 0.70678186
• Log P: 1.6502994
• 摩尔折射率: 102.9662 cm^3
• 极化性: 39.281082 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: 1.7
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5