{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 419568
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(CCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C25H31FN4O2/c1-28(11-4-12-29-13-15-32-16-14-29)18-21-19-30(23-7-9-24(31-2)10-8-23)27-25(21)20-5-3-6-22(26)17-20/h3,5-10,17,19H,4,11-16,18H2,1-2H3
• InChIKey: DFHNHVZAFUUKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.02
• 极化表面积: 42.76 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12167363
• LogD (pH = 7.4): 2.0410557
• Log P: 3.8786712
• 摩尔折射率: 126.3652 cm^3
• 极化性: 50.11999 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9