4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 828379
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O/c1-3-9-21-12(2)15(11-19-21)17(22)20-10-8-16(20)13-4-6-14(18)7-5-13/h4-7,11,16H,3,8-10H2,1-2H3
• InChIKey: AGGAHTGZKLCXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-5-methyl-1-propylpyrazole
• 别名: 4-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-5-methyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.593323
• LogD (pH = 7.4): 2.5933664
• Log P: 2.5933669
• 摩尔折射率: 95.6511 cm^3
• 极化性: 31.241894 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4