N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 435546
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(n(nc1C)CCCNC(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-14-21-15(2)24(22-14)8-4-7-20-18(25)17(16-5-3-6-19-13-16)23-9-11-26-12-10-23/h3,5-6,13,17H,4,7-12H2,1-2H3,(H,20,25)
• InChIKey: BYKUHLXZRGGEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.925626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3154932
• LogD (pH = 7.4): -0.19267018
• Log P: -0.19087014
• 摩尔折射率: 110.1641 cm^3
• 极化性: 37.764263 Å^3
• 极化表面积: 85.17 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: -0.81
• LOG S: -1.13
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7