N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 834402
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ncnn1C)C1CC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-24-18(19-11-20-24)16(12-7-8-12)21-14(25)9-10-15-22-17(23-26-15)13-5-3-2-4-6-13/h2-6,11-12,16H,7-10H2,1H3,(H,21,25)
• InChIKey: GMAZYQQDVLLEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.423804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0329528
• LogD (pH = 7.4): 2.0329893
• Log P: 2.0329936
• 摩尔折射率: 117.8425 cm^3
• 极化性: 36.390465 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7