{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[3-(4-fluorophenoxy)propyl]methylamine

• ChemBase编号: 758131
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(CCCOc1ccc(F)cc1)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O/c1-15-11-17(16(2)25(15)24-13-21-22-14-24)12-23(3)9-4-10-26-19-7-5-18(20)6-8-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3
• InChIKey: QUDGDTKJNBXZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[3-(4-fluorophenoxy)propyl]methylamine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[3-(4-fluorophenoxy)propyl]methylamine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-(4-fluorophenoxy)-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9120446
• LogD (pH = 7.4): -0.2760903
• Log P: 1.237277
• 摩尔折射率: 105.7433 cm^3
• 极化性: 37.73872 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.83
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8