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

• ChemBase编号: 481467
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1CN(CCn1nc(cc1C)C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C14H21N5O/c1-10-8-11(2)19(16-10)7-6-18(3)9-13-15-14(17-20-13)12-4-5-12/h8,12H,4-7,9H2,1-3H3
• InChIKey: JGZCTWDGMPYUDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7325533
• LogD (pH = 7.4): 1.5792761
• Log P: 1.6139075
• 摩尔折射率: 89.301 cm^3
• 极化性: 28.911085 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6