3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-6-methoxy-1H-indazole

• ChemBase编号: 681484
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-24-15-6-7-16-17(10-15)21-22-18(16)11-23-8-9-25-19(12-23)13-2-4-14(20)5-3-13/h2-7,10,19H,8-9,11-12H2,1H3,(H,21,22)
• InChIKey: XBUMMDDURJRRLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3735695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5427659
• LogD (pH = 7.4): 3.303986
• Log P: 3.3312895
• 摩尔折射率: 98.7189 cm^3
• 极化性: 39.29928 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.61
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4