[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 423324
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(noc1CN(CCc1c[nH]nc1)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C12H17N5O/c1-17(5-4-9-6-13-14-7-9)8-11-15-12(16-18-11)10-2-3-10/h6-7,10H,2-5,8H2,1H3,(H,13,14)
• InChIKey: IMHHZBMYYOHKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.51753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09101477
• LogD (pH = 7.4): 1.2788823
• Log P: 1.4264808
• 摩尔折射率: 69.6224 cm^3
• 极化性: 25.39918 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: 0.01
• LOG S: -1.64
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6