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

• ChemBase编号: 559410
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCCc1sccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCCc1cccs1
• InChI: InChI=1S/C20H24N4O2S/c1-23-16-7-3-8-17(24-10-12-26-13-11-24)19(16)20(22-23)21-18(25)9-2-5-15-6-4-14-27-15/h3-4,6-8,14H,2,5,9-13H2,1H3,(H,21,22,25)
• InChIKey: MFMRYRRWQXIJPX-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-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-4-(thiophen-2-yl)butanamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.369878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7780402
• LogD (pH = 7.4): 3.7780092
• Log P: 3.7780535
• 摩尔折射率: 120.9365 cm^3
• 极化性: 41.673912 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6