4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 579745
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C19H25N3O3/c1-4-22-18(10-14(2)20-22)19(23)21-8-9-25-17(13-21)12-15-6-5-7-16(11-15)24-3/h5-7,10-11,17H,4,8-9,12-13H2,1-3H3
• InChIKey: POQQVHCOCAFTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8038955
• LogD (pH = 7.4): 1.8040059
• Log P: 1.8040072
• 摩尔折射率: 107.6263 cm^3
• 极化性: 36.63345 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.91
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3