({1-[2-(2-ethylmorpholin-4-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)[(2-methylphenyl)methyl]amine

• ChemBase编号: 758618
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1n(cc(c1C)CNCc1c(C)cccc1)CCN1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)CCn1cc(c(n1)C)CNCc1ccccc1C
• InChI: InChI=1S/C21H32N4O/c1-4-21-16-24(11-12-26-21)9-10-25-15-20(18(3)23-25)14-22-13-19-8-6-5-7-17(19)2/h5-8,15,21-22H,4,9-14,16H2,1-3H3
• InChIKey: VQVGATPHNREZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-ethylmorpholin-4-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)[(2-methylphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(2-ethylmorpholin-4-yl)ethyl]-3-methylpyrazol-4-yl}methyl)[(2-methylphenyl)methyl]amine
• 别名: ({1-[2-(2-ethylmorpholin-4-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)(2-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.359132
• LogD (pH = 7.4): 1.6462485
• Log P: 3.067961
• 摩尔折射率: 118.4911 cm^3
• 极化性: 41.61509 Å^3
• 极化表面积: 42.32 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: 1
• Log P: 2.46
• LOG S: -2.89
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8