N-[2-(4-{1-[(4-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethyl]acetamide

• ChemBase编号: 718677
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(cn(nc1)Cc1ccc(F)cc1)C1=CCN(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-15(25)21-8-11-23-9-6-17(7-10-23)18-12-22-24(14-18)13-16-2-4-19(20)5-3-16/h2-6,12,14H,7-11,13H2,1H3,(H,21,25)
• InChIKey: GEIWPQIPDQQJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{1-[(4-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(4-{1-[(4-fluorophenyl)methyl]pyrazol-4-yl}-3,6-dihydro-2H-pyridin-1-yl)ethyl]acetamide
• 别名: N-{2-[4-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.549885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22235502
• LogD (pH = 7.4): 1.3690337
• Log P: 1.6673179
• 摩尔折射率: 108.5957 cm^3
• 极化性: 36.55736 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: 2.07
• LOG S: -3.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6