[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2,6-difluoro-4-methoxyphenyl)methyl]methylamine

• ChemBase编号: 844145
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: c1(c(cc(cc1F)OC)F)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H19F2N3O/c1-21(8-11-5-16(20-19-11)10-3-4-10)9-13-14(17)6-12(22-2)7-15(13)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)
• InChIKey: DQCWUMQAJBMXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2,6-difluoro-4-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2,6-difluoro-4-methoxyphenyl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-(2,6-difluoro-4-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• Log P: 2.7758348
• 摩尔折射率: 81.6176 cm^3
• 极化性: 30.380564 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
• Acid pKa: 14.07336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6193936
• LogD (pH = 7.4): 2.77347

Provided by Chembridge

• Log P: 3.15
• LOG S: -3.12
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1