[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 744283
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(cc(no1)CN(Cc1c(cc(n2nccc2)cc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C19H22N4O/c1-14-10-18(23-9-3-8-20-23)7-6-16(14)12-22(2)13-17-11-19(24-21-17)15-4-5-15/h3,6-11,15H,4-5,12-13H2,1-2H3
• InChIKey: IDDYJFFAELEKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8241215
• LogD (pH = 7.4): 3.1696727
• Log P: 3.3077035
• 摩尔折射率: 95.8791 cm^3
• 极化性: 36.511944 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.21
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6