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

• ChemBase编号: 388350
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(cn(nc1)Cc1ccc(F)cc1)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(=CC1)c1cnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c19-17-3-1-14(2-4-17)12-23-13-16(11-21-23)15-5-8-22(9-6-15)10-7-18(20)24/h1-5,11,13H,6-10,12H2,(H2,20,24)
• InChIKey: NIMMMNPVHOSMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.07314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2387131
• LogD (pH = 7.4): 0.52624935
• Log P: 1.5535085
• 摩尔折射率: 103.8083 cm^3
• 极化性: 34.71906 Å^3
• 极化表面积: 64.15 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: 1.87
• LOG S: -3.19
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6