[(1R)-1-(3-methoxyphenyl)ethyl]({3-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

• ChemBase编号: 357177
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(nn(c1)CCN1CCOCC1)C)CN[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NCc1cn(nc1C)CCN1CCOCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-16(18-5-4-6-20(13-18)25-3)21-14-19-15-24(22-17(19)2)8-7-23-9-11-26-12-10-23/h4-6,13,15-16,21H,7-12,14H2,1-3H3/t16-/m1/s1
• InChIKey: OLKHCFBUAOETLS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-(3-methoxyphenyl)ethyl]({3-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine
• IUPAC传统名: [(1R)-1-(3-methoxyphenyl)ethyl]({3-methyl-1-[2-(morpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amine
• 别名: (1R)-1-(3-methoxyphenyl)-N-{[3-methyl-1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.002674
• LogD (pH = 7.4): 0.6841482
• Log P: 1.8743458
• 摩尔折射率: 115.3891 cm^3
• 极化性: 40.51249 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.9
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 8