[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 750946
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(cc(o1)CN(Cc1n[nH]c(c1)C(C)(C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)17-9-14(20-21-17)11-23(4)12-15-10-16(22-24-15)13-5-7-19-8-6-13/h5-10H,11-12H2,1-4H3,(H,20,21)
• InChIKey: DYAMJRVSXZATRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.915041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6658771
• LogD (pH = 7.4): 2.5514467
• Log P: 2.5897787
• 摩尔折射率: 94.8487 cm^3
• 极化性: 37.108093 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6