5-ethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 409074
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: o1c(nnc1CC)NCC1(CC1)Cn1nccc1
• Canonical SMILES: CCc1nnc(o1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C12H17N5O/c1-2-10-15-16-11(18-10)13-8-12(4-5-12)9-17-7-3-6-14-17/h3,6-7H,2,4-5,8-9H2,1H3,(H,13,16)
• InChIKey: FVTIRTCJRAFMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.847155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73266727
• LogD (pH = 7.4): 0.7327877
• Log P: 0.7328042
• 摩尔折射率: 80.5332 cm^3
• 极化性: 25.02631 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6