[3-(4-fluorophenoxy)propyl](methyl)[(2-methyl-2H-indazol-3-yl)methyl]amine

• ChemBase编号: 421798
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(c2c(nn1C)cccc2)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1n(C)nc2c1cccc2)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O/c1-22(12-5-13-24-16-10-8-15(20)9-11-16)14-19-17-6-3-4-7-18(17)21-23(19)2/h3-4,6-11H,5,12-14H2,1-2H3
• InChIKey: CXQGHSHQVXZZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-fluorophenoxy)propyl](methyl)[(2-methyl-2H-indazol-3-yl)methyl]amine
• IUPAC传统名: [3-(4-fluorophenoxy)propyl](methyl)[(2-methylindazol-3-yl)methyl]amine
• 别名: 3-(4-fluorophenoxy)-N-methyl-N-[(2-methyl-2H-indazol-3-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58755714
• LogD (pH = 7.4): 2.3340473
• Log P: 3.4845421
• 摩尔折射率: 105.0938 cm^3
• 极化性: 37.066067 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: 4.17
• LOG S: -4.14
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7