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

• ChemBase编号: 574694
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: Clc1ccccc1CC1OCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C17H20ClN3O2/c1-12-9-16(19-20(12)2)17(22)21-7-8-23-14(11-21)10-13-5-3-4-6-15(13)18/h3-6,9,14H,7-8,10-11H2,1-2H3
• InChIKey: BIPQEBMBSBWHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7429516
• LogD (pH = 7.4): 2.7429554
• Log P: 2.7429554
• 摩尔折射率: 101.528 cm^3
• 极化性: 34.163795 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3