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

• ChemBase编号: 667856
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-13-10-17(19-20(13)2)18(22)21-8-9-24-16(12-21)11-14-4-6-15(23-3)7-5-14/h4-7,10,16H,8-9,11-12H2,1-3H3
• InChIKey: FHZLKTKRQJQYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.9812357
• LogD (pH = 7.4): 1.9812396
• Log P: 1.9812397
• 摩尔折射率: 103.1864 cm^3
• 极化性: 34.800156 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.68
• LOG S: -3.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0