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

• ChemBase编号: 683580
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(cc2)OC)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-24-15-6-2-13(3-7-15)10-16-12-22(8-9-25-16)19(23)18-11-17(20-21-18)14-4-5-14/h2-3,6-7,11,14,16H,4-5,8-10,12H2,1H3,(H,20,21)
• InChIKey: OHWGPFOHKKKIGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1032026
• LogD (pH = 7.4): 2.1011162
• Log P: 2.1033194
• 摩尔折射率: 95.0609 cm^3
• 极化性: 35.989883 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.45
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5