5-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 625681
• 分子式: C12H16F3N5O
• 平均质量: 303.2835496
• 单一同位素质量: 303.13069482
• SMILES: c1(n(nc(c1)C)CC(CNc1oc(nn1)C)C)C(F)(F)F
• Canonical SMILES: Cc1nnc(o1)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C12H16F3N5O/c1-7(5-16-11-18-17-9(3)21-11)6-20-10(12(13,14)15)4-8(2)19-20/h4,7H,5-6H2,1-3H3,(H,16,18)
• InChIKey: DADGUJDBUBKQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.080573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.932507
• LogD (pH = 7.4): 0.93284935
• Log P: 0.9328624
• 摩尔折射率: 83.8083 cm^3
• 极化性: 25.15946 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: 1.85
• LOG S: -3.47
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6