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

• ChemBase编号: 322252
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c(C)nn(c1C)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C24H39N5O/c1-19(2)29-21(4)24(20(3)26-29)18-28(16-22-6-10-25-11-7-22)17-23-8-12-27(13-9-23)14-15-30-5/h6-7,10-11,19,23H,8-9,12-18H2,1-5H3
• InChIKey: NCYAFOPJQMINKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8046434
• LogD (pH = 7.4): -0.5263857
• Log P: 2.3940492
• 摩尔折射率: 136.181 cm^3
• 极化性: 48.075974 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.14
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8