[(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 482961
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H19ClN4O/c1-10-12(11(2)22-19-10)8-20(3)9-14-16-13(17)6-5-7-15(16)21(4)18-14/h5-7H,8-9H2,1-4H3
• InChIKey: WAVRJGYSVMHOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3237572
• LogD (pH = 7.4): 2.4012358
• Log P: 2.4668472
• 摩尔折射率: 99.9102 cm^3
• 极化性: 34.423977 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.94
• LOG S: -3.03
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4