[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 478800
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1nn(c2c1c(Cl)ccc2)C)CC1CCCO1
• InChI: InChI=1S/C17H24ClN3O2/c1-20-16-7-3-6-14(18)17(16)15(19-20)12-21(8-10-22-2)11-13-5-4-9-23-13/h3,6-7,13H,4-5,8-12H2,1-2H3
• InChIKey: GIMWANWKWNNVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methoxy-N-(tetrahydrofuran-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68450105
• LogD (pH = 7.4): 2.1929312
• Log P: 2.4185107
• 摩尔折射率: 103.4126 cm^3
• 极化性: 37.03035 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.97
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7