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

• ChemBase编号: 745335
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: CCc1nn(c(c1CN(Cc1cocn1)Cc1cocn1)Cl)C
• InChI: InChI=1S/C15H18ClN5O2/c1-3-14-13(15(16)20(2)19-14)6-21(4-11-7-22-9-17-11)5-12-8-23-10-18-12/h7-10H,3-6H2,1-2H3
• InChIKey: GCWBWFWEEAHDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-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): 0.9824062
• LogD (pH = 7.4): 0.9890514
• Log P: 0.98913676
• 摩尔折射率: 97.128 cm^3
• 极化性: 32.68613 Å^3
• 极化表面积: 73.12 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: 1.31
• LOG S: -1.76
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7