[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 542404
• 分子式: C24H45N5O
• 平均质量: 419.647
• 单一同位素质量: 419.36241109
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c(C)nn(c1C)CC)CC1CCCN1CC
• InChI: InChI=1S/C24H45N5O/c1-6-28-12-8-9-23(28)18-27(19-24-20(3)25-29(7-2)21(24)4)17-22-10-13-26(14-11-22)15-16-30-5/h22-23H,6-19H2,1-5H3
• InChIKey: NUGYXEGGKNEXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9494114
• LogD (pH = 7.4): -1.8022827
• Log P: 2.3116906
• 摩尔折射率: 139.2854 cm^3
• 极化性: 49.390923 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -0.73
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8