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

• ChemBase编号: 634744
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N7O2/c1-12(2)24-11-19-21-14(24)10-23(3)16(25)5-4-15-20-17(22-26-15)13-6-8-18-9-7-13/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: ZTIDGZXOFIYOQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21766348
• LogD (pH = 7.4): 0.2183235
• Log P: 0.21833192
• 摩尔折射率: 108.0526 cm^3
• 极化性: 36.251217 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7