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

• ChemBase编号: 474489
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: C1(c2ccc(cc2)F)(CN(CCCn2nccc2)C)COCC1
• Canonical SMILES: CN(CC1(COCC1)c1ccc(cc1)F)CCCn1cccn1
• InChI: InChI=1S/C18H24FN3O/c1-21(10-3-12-22-11-2-9-20-22)14-18(8-13-23-15-18)16-4-6-17(19)7-5-16/h2,4-7,9,11H,3,8,10,12-15H2,1H3
• InChIKey: BOJBVTPCBWXGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0836879
• LogD (pH = 7.4): 0.29182157
• Log P: 2.2673426
• 摩尔折射率: 101.0939 cm^3
• 极化性: 34.286434 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.42
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7