[(2,6-difluoro-3-methoxyphenyl)methyl][3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine

• ChemBase编号: 654692
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: c1(c(c(ccc1F)OC)F)CN(CCCn1nc(cc1C)C)C
• Canonical SMILES: COc1ccc(c(c1F)CN(CCCn1nc(cc1C)C)C)F
• InChI: InChI=1S/C17H23F2N3O/c1-12-10-13(2)22(20-12)9-5-8-21(3)11-14-15(18)6-7-16(23-4)17(14)19/h6-7,10H,5,8-9,11H2,1-4H3
• InChIKey: WQPIUUBJVOIVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluoro-3-methoxyphenyl)methyl][3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine
• IUPAC传统名: [(2,6-difluoro-3-methoxyphenyl)methyl][3-(3,5-dimethylpyrazol-1-yl)propyl]methylamine
• 别名: (2,6-difluoro-3-methoxybenzyl)[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0853027
• LogD (pH = 7.4): 2.4968708
• Log P: 2.6628473
• 摩尔折射率: 99.0957 cm^3
• 极化性: 32.77518 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: 3.46
• LOG S: -3.5
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7