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

• ChemBase编号: 849887
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccc(c(c1CN(Cc1n[nH]c(c1)C1CC1)C)F)F
• InChI: InChI=1S/C16H19F2N3O/c1-21(8-11-7-14(20-19-11)10-3-4-10)9-12-15(22-2)6-5-13(17)16(12)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)
• InChIKey: MQGDGDCZFKJQKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6068804
• LogD (pH = 7.4): 2.773242
• Log P: 2.7758348
• 摩尔折射率: 81.6176 cm^3
• 极化性: 30.378645 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.05
• LOG S: -3.04
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6