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

• ChemBase编号: 682025
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1(ncc(c1)CN(Cc1noc(c1)C1CC1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O/c1-22(12-16-8-18(24-21-16)14-2-3-14)10-13-9-20-23(11-13)17-6-4-15(19)5-7-17/h4-9,11,14H,2-3,10,12H2,1H3
• InChIKey: YQXLYIGYJNWQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-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): 2.261429
• LogD (pH = 7.4): 2.916993
• Log P: 2.936984
• 摩尔折射率: 91.0543 cm^3
• 极化性: 34.399986 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: 2.71
• LOG S: -2.89
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6