N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclopropan-1-amine

• ChemBase编号: 655952
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1(ncc(c1)CN(C1(CC1)COC)C)c1cc(F)ccc1
• Canonical SMILES: COCC1(CC1)N(Cc1cnn(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O/c1-19(16(6-7-16)12-21-2)10-13-9-18-20(11-13)15-5-3-4-14(17)8-15/h3-5,8-9,11H,6-7,10,12H2,1-2H3
• InChIKey: OQTWMQVHKVFYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17181432
• LogD (pH = 7.4): 1.9108381
• Log P: 2.4855208
• 摩尔折射率: 81.3231 cm^3
• 极化性: 31.432783 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.01
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6