3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 542222
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H23N5O4/c1-24-10-14-18-15(26-21-14)8-11-9-22(6-7-25-11)17(23)16-12-4-2-3-5-13(12)19-20-16/h11H,2-10H2,1H3,(H,19,20)
• InChIKey: JRVVPOJYNSFNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.940463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.969634
• LogD (pH = 7.4): 0.96963775
• Log P: 0.96963793
• 摩尔折射率: 94.8365 cm^3
• 极化性: 34.85912 Å^3
• 极化表面积: 106.37 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: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.34
• 极化表面积: 106.37 Å^2
• 可自由旋转的化学键: 5