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

• ChemBase编号: 609290
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(cn(nc1)Cc1cc(Cl)ccc1)C1=CCN(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O/c1-15(25)21-7-10-23-8-5-17(6-9-23)18-12-22-24(14-18)13-16-3-2-4-19(20)11-16/h2-5,11-12,14H,6-10,13H2,1H3,(H,21,25)
• InChIKey: BWFHUFDWSFGMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(4-{1-[(3-chlorophenyl)methyl]pyrazol-4-yl}-3,6-dihydro-2H-pyridin-1-yl)ethyl]acetamide
• 别名: N-{2-[4-[1-(3-chlorobenzyl)-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): 0.23898807
• LogD (pH = 7.4): 1.8303766
• Log P: 2.1286607
• 摩尔折射率: 113.1841 cm^3
• 极化性: 38.763847 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: 1.27
• LOG S: -2.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6