1-(3-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 684723
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O2/c1-15-6-7-20(27-15)21-17(12-24-9-8-16(11-24)14-26-2)13-25(23-21)19-5-3-4-18(22)10-19/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3
• InChIKey: HXCQKKHTEMUYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-(5-methylfuran-2-yl)pyrazole
• 别名: 1-(3-fluorophenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-(5-methyl-2-furyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2713001
• LogD (pH = 7.4): 1.8802177
• Log P: 3.4548216
• 摩尔折射率: 104.0773 cm^3
• 极化性: 41.02457 Å^3
• 极化表面积: 43.43 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.9
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5