[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine

• ChemBase编号: 863277
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]nc(c1)CN(Cc1cc(c(cc1)OC)COC)C)C1CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H25N3O2/c1-21(11-16-9-17(20-19-16)14-5-6-14)10-13-4-7-18(23-3)15(8-13)12-22-2/h4,7-9,14H,5-6,10-12H2,1-3H3,(H,19,20)
• InChIKey: GMVMKDNIJFRTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.073361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9358934
• LogD (pH = 7.4): 2.2426312
• Log P: 2.3662076
• 摩尔折射率: 92.7519 cm^3
• 极化性: 35.3774 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.75
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8