N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 514142
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCCn1cncn1
• InChI: InChI=1S/C18H23N7O2/c1-23-14-4-2-5-15(24-8-10-27-11-9-24)17(14)18(22-23)21-16(26)6-3-7-25-13-19-12-20-25/h2,4-5,12-13H,3,6-11H2,1H3,(H,21,22,26)
• InChIKey: XNHGFBCRRAHISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.369247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0830258
• LogD (pH = 7.4): 1.0832367
• Log P: 1.0832843
• 摩尔折射率: 126.9995 cm^3
• 极化性: 38.96439 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6