N-methyl-2-(morpholin-4-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 777115
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-14(2)24-13-20-21-16(24)12-22(3)18(25)17(15-5-4-6-19-11-15)23-7-9-26-10-8-23/h4-6,11,13-14,17H,7-10,12H2,1-3H3
• InChIKey: WNDOYMUIMCARRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5788289
• LogD (pH = 7.4): -0.47686416
• Log P: -0.47540426
• 摩尔折射率: 100.1385 cm^3
• 极化性: 37.847588 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.76
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6