[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 419183
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1nn(c2c1c(Cl)ccc2)C)CC
• InChI: InChI=1S/C16H20ClN5O2/c1-4-22(9-15-18-14(10-23-3)20-24-15)8-12-16-11(17)6-5-7-13(16)21(2)19-12/h5-7H,4,8-10H2,1-3H3
• InChIKey: ZEUOPGNRVFRIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0750268
• LogD (pH = 7.4): 2.4050322
• Log P: 2.4113812
• 摩尔折射率: 104.4965 cm^3
• 极化性: 36.26066 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.9
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7