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

• ChemBase编号: 493416
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: o1c(nnc1C1CC1)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nnc(o1)C1CC1)C
• InChI: InChI=1S/C14H21N5O/c1-10-9-11(2)19(17-10)8-4-7-18(3)14-16-15-13(20-14)12-5-6-12/h9,12H,4-8H2,1-3H3
• InChIKey: NKAJCFSPWBBISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -3.7

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2672529
• LogD (pH = 7.4): 1.2702739
• Log P: 1.2703125
• 摩尔折射率: 90.3244 cm^3
• 极化性: 28.536509 Å^3
• 极化表面积: 59.98 Å^2