1,5-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole

• ChemBase编号: 709914
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(c2c(n1C)ccc(c2)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H23N3O/c1-15-6-7-19-18(12-15)20(21-22(19)2)17-5-3-4-16(13-17)14-23-8-10-24-11-9-23/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: SMEJKWSTVWGWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]indazole
• 别名: 1,5-dimethyl-3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0773385
• LogD (pH = 7.4): 3.5106895
• Log P: 3.689377
• 摩尔折射率: 108.7117 cm^3
• 极化性: 39.927723 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3