[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 589189
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1c(c(OC)ccc1)OCCN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CNC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C23H36N4O3/c1-6-27-19(4)22(18(3)25-27)17(2)24-16-20-8-7-9-21(28-5)23(20)30-15-12-26-10-13-29-14-11-26/h7-9,17,24H,6,10-16H2,1-5H3
• InChIKey: VAMXXMKLSFXQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: [1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98469126
• LogD (pH = 7.4): 1.5060527
• Log P: 2.2730439
• 摩尔折射率: 131.7506 cm^3
• 极化性: 46.635105 Å^3
• 极化表面积: 60.78 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: 1
• Log P: 1.84
• LOG S: -2.8
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 10