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

• ChemBase编号: 541898
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C16H23N3O2/c1-12-7-15(18-17-12)10-19(2)9-13-5-6-16(21-4)14(8-13)11-20-3/h5-8H,9-11H2,1-4H3,(H,17,18)
• InChIKey: XLCQMSFUESNEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48983753
• LogD (pH = 7.4): 1.81297
• Log P: 1.9424384
• 摩尔折射率: 85.5585 cm^3
• 极化性: 32.42373 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.06
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7