methyl 4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 485079
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1c[nH]nc1C(=O)OC
• InChI: InChI=1S/C21H23N3O4/c1-26-18-6-5-14-9-16(4-3-15(14)10-18)19-13-24(7-8-28-19)12-17-11-22-23-20(17)21(25)27-2/h3-6,9-11,19H,7-8,12-13H2,1-2H3,(H,22,23)
• InChIKey: FEMCYMJOYSHIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.97052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.338771
• LogD (pH = 7.4): 2.794108
• Log P: 2.805699
• 摩尔折射率: 106.2121 cm^3
• 极化性: 41.869038 Å^3
• 极化表面积: 76.68 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.85
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6