[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 712392
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(oc(n1)CN(Cc1n[nH]c(c1)C(C)(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)15-10-14(19-20-15)11-23(4)12-16-21-22-17(24-16)13-8-6-5-7-9-13/h5-10H,11-12H2,1-4H3,(H,19,20)
• InChIKey: YXOMJEJEKCNUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.9150305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.232549
• LogD (pH = 7.4): 2.5628474
• Log P: 2.5692053
• 摩尔折射率: 106.2761 cm^3
• 极化性: 36.451797 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: 2.42
• LOG S: -2.62
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6