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

• ChemBase编号: 373141
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(cn(nc1C)c1ccccc1)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1cn(nc1C)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O/c1-17-19(16-24(21-17)20-7-5-4-6-8-20)15-22(2)13-18-9-10-23(14-18)11-12-25-3/h4-8,16,18H,9-15H2,1-3H3
• InChIKey: OLOBXZBOYUVOCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8242056
• LogD (pH = 7.4): -0.20353426
• Log P: 2.1692507
• 摩尔折射率: 104.1667 cm^3
• 极化性: 40.624214 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