2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 345635
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(C(C(=O)N2CC=C(c3ccc(cc3)F)CC2)N)c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C18H21FN4O/c1-11-16(12(2)22-21-11)17(20)18(24)23-9-7-14(8-10-23)13-3-5-15(19)6-4-13/h3-7,17H,8-10,20H2,1-2H3,(H,21,22)
• InChIKey: DIOXHRFJWMUUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.927891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48646867
• LogD (pH = 7.4): 1.0781538
• Log P: 1.3674313
• 摩尔折射率: 93.1035 cm^3
• 极化性: 34.637947 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3