[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 772857
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Clc1cccc2c1c(CN(Cc1cocn1)Cc1cocn1)nn2C
• InChI: InChI=1S/C17H16ClN5O2/c1-22-16-4-2-3-14(18)17(16)15(21-22)7-23(5-12-8-24-10-19-12)6-13-9-25-11-20-13/h2-4,8-11H,5-7H2,1H3
• InChIKey: MNJSZIQWHJFZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5329521
• LogD (pH = 7.4): 1.5424474
• Log P: 1.5425699
• 摩尔折射率: 103.714 cm^3
• 极化性: 36.48917 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.32
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6