2-(4-fluorophenyl)-N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 411060
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(n(ncc1)CC1=CCCN(C1)C)NC(=O)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCC=C(C1)Cn1nccc1NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c1-22-10-2-3-15(12-22)13-23-17(8-9-20-23)21-18(24)11-14-4-6-16(19)7-5-14/h3-9H,2,10-13H2,1H3,(H,21,24)
• InChIKey: ODGBRTQEZMWRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{2-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(4-fluorophenyl)-N-{1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.403164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87464
• LogD (pH = 7.4): 0.87223774
• Log P: 2.0208375
• 摩尔折射率: 104.9041 cm^3
• 极化性: 34.716335 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: 2.26
• LOG S: -3.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5