{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 461875
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(ncc(c1)CN(Cc1ncoc1)Cc1ncoc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H19N5O3/c1-25-19-5-3-2-4-18(19)24-8-15(6-22-24)7-23(9-16-11-26-13-20-16)10-17-12-27-14-21-17/h2-6,8,11-14H,7,9-10H2,1H3
• InChIKey: MNAHDKAIVAXUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3153125
• LogD (pH = 7.4): 1.3381634
• Log P: 1.3384626
• 摩尔折射率: 99.0252 cm^3
• 极化性: 38.1273 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.33
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 8