{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 866308
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CC1CCCCO1
• InChI: InChI=1S/C22H26FN3O2/c1-16-9-10-21(28-16)22-17(13-25(2)15-20-8-3-4-11-27-20)14-26(24-22)19-7-5-6-18(23)12-19/h5-7,9-10,12,14,20H,3-4,8,11,13,15H2,1-2H3
• InChIKey: LXRVNUQSIQNMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4722908
• LogD (pH = 7.4): 3.2323568
• Log P: 4.2992043
• 摩尔折射率: 108.3393 cm^3
• 极化性: 42.86755 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.6
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6