3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 638982
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(OCC1)Cc1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-15(2)21-22-19(14)7-8-20(24)23-9-10-26-18(13-23)12-16-5-4-6-17(11-16)25-3/h4-6,11,18H,7-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: DDOCYUBRSYSJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2835457
• LogD (pH = 7.4): 2.2837815
• Log P: 2.2837846
• 摩尔折射率: 101.6122 cm^3
• 极化性: 38.681736 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6