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

• ChemBase编号: 415494
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(nc(cc1C)C)CC(NCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-12-9-14(3)22(21-12)11-13(2)18-10-16-19-20-17(23-16)15-7-5-4-6-8-15/h4-9,13,18H,10-11H2,1-3H3
• InChIKey: IBFWKICOWVGNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07249365
• LogD (pH = 7.4): 1.4401871
• Log P: 1.5880585
• 摩尔折射率: 111.8126 cm^3
• 极化性: 34.451984 Å^3
• 极化表面积: 68.77 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: 1.1
• LOG S: -1.4
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6