N-(4-methylpyridin-3-yl)-2-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 728749
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(CC(=O)Nc2c(ccnc2)C)COCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1cnccc1C)CC1COCCN1C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H24N6O3/c1-14-4-5-19-10-16(14)22-17(25)9-15-11-27-8-7-24(15)18(26)3-2-6-23-13-20-12-21-23/h4-5,10,12-13,15H,2-3,6-9,11H2,1H3,(H,22,25)
• InChIKey: FZIQQFVUCSNHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.721374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52916044
• LogD (pH = 7.4): -0.3578816
• Log P: -0.3550335
• 摩尔折射率: 111.9804 cm^3
• 极化性: 37.569458 Å^3
• 极化表面积: 102.24 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: -0.18
• LOG S: -3.07
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7