N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 773896
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(no1)C1CCCCC1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H27N5O2/c1-12-15(13(2)23(3)21-12)9-10-16(24)19-11-17-20-18(22-25-17)14-7-5-4-6-8-14/h14H,4-11H2,1-3H3,(H,19,24)
• InChIKey: FXIPPWKSQGYCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.754112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3812242
• LogD (pH = 7.4): 2.3837106
• Log P: 2.3837442
• 摩尔折射率: 107.7124 cm^3
• 极化性: 35.97496 Å^3
• 极化表面积: 85.84 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: 1.11
• LOG S: -2.67
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6