{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl){[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 319135
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(nccc1)c1cc(c(CN(CC2CN(CC2)CCOC)C)cc1)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C20H30N4O/c1-17-13-20(24-9-4-8-21-24)6-5-19(17)16-22(2)14-18-7-10-23(15-18)11-12-25-3/h4-6,8-9,13,18H,7,10-12,14-16H2,1-3H3
• InChIKey: MPWAKROEJYVFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl){[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl){[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0212014
• LogD (pH = 7.4): -0.46135202
• Log P: 2.551302
• 摩尔折射率: 104.6164 cm^3
• 极化性: 40.626324 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.51
• LOG S: -2.83
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8