1-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]-1H-indazole

• ChemBase编号: 850027
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1n(c2c(c1)cc(c1c(CN3CCOCC3)cccc1)cc2)C
• Canonical SMILES: Cn1ncc2c1ccc(c2)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H21N3O/c1-21-19-7-6-15(12-17(19)13-20-21)18-5-3-2-4-16(18)14-22-8-10-23-11-9-22/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: WEOZYLJUJJMSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]-1H-indazole
• IUPAC传统名: 1-methyl-5-[2-(morpholin-4-ylmethyl)phenyl]indazole
• 别名: 1-methyl-5-[2-(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): 0.7822247
• LogD (pH = 7.4): 2.4264011
• Log P: 2.7901053
• 摩尔折射率: 104.0425 cm^3
• 极化性: 38.159203 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: 2.65
• LOG S: -2.7
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3