{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 699904
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CC(C(N(Cc1c(C)nn(c1N1CCOCC1)C)Cc1ccco1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)17(4)24(13-18-7-6-10-26-18)14-19-16(3)21-22(5)20(19)23-8-11-25-12-9-23/h6-7,10,15,17H,8-9,11-14H2,1-5H3
• InChIKey: RZRKVDMCQDMNGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}(furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• IUPAC传统名: {[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}(furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• 别名: N-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-N-(2-furylmethyl)-3-methylbutan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27477056
• LogD (pH = 7.4): 2.0507393
• Log P: 2.8983052
• 摩尔折射率: 116.0185 cm^3
• 极化性: 39.99226 Å^3
• 极化表面积: 46.67 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: 0
• Log P: 3.11
• LOG S: -3.48
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 7