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

• ChemBase编号: 516031
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(cn(nc1)C)CN(C(=O)CCc1nnc(o1)CCc1ccccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CCc1nnc(o1)CCc1ccccc1)C(C)C
• InChI: InChI=1S/C21H27N5O2/c1-16(2)26(15-18-13-22-25(3)14-18)21(27)12-11-20-24-23-19(28-20)10-9-17-7-5-4-6-8-17/h4-8,13-14,16H,9-12,15H2,1-3H3
• InChIKey: PSPBZZRKKWTLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8706315
• LogD (pH = 7.4): 1.8707108
• Log P: 1.8707119
• 摩尔折射率: 120.3802 cm^3
• 极化性: 40.825535 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -4.66
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8