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

• ChemBase编号: 608766
• 分子式: C13H18ClN5O2
• 平均质量: 311.76732
• 单一同位素质量: 311.11490252
• SMILES: n1(C(C(=O)N(Cc2nc(no2)C(C)C)C)C)ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)C(C(=O)N(Cc1onc(n1)C(C)C)C)C
• InChI: InChI=1S/C13H18ClN5O2/c1-8(2)12-16-11(21-17-12)7-18(4)13(20)9(3)19-6-10(14)5-15-19/h5-6,8-9H,7H2,1-4H3
• InChIKey: ZTIXTSAGUJXBRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0183344
• LogD (pH = 7.4): 2.0183458
• Log P: 2.0183458
• 摩尔折射率: 90.3418 cm^3
• 极化性: 29.726753 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.76
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5