[3-(4-fluorophenoxy)propyl](methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 725546
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: n1(ncc(c1)CN(CCCOc1ccc(F)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O/c1-14(2)21-13-15(11-19-21)12-20(3)9-4-10-22-17-7-5-16(18)6-8-17/h5-8,11,13-14H,4,9-10,12H2,1-3H3
• InChIKey: XVDJJSLTWZQMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-fluorophenoxy)propyl](methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [3-(4-fluorophenoxy)propyl][(1-isopropylpyrazol-4-yl)methyl]methylamine
• 别名: 3-(4-fluorophenoxy)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33198795
• LogD (pH = 7.4): 2.106113
• Log P: 2.962597
• 摩尔折射率: 98.3055 cm^3
• 极化性: 33.233063 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.52
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8