3-fluoro-4-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]benzamide

• ChemBase编号: 780462
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C20H21FN4O2/c1-13-6-7-14(12-15(13)21)20(26)22-19-18-16(24(2)23-19)4-3-5-17(18)25-8-10-27-11-9-25/h3-7,12H,8-11H2,1-2H3,(H,22,23,26)
• InChIKey: YJFXSHNQVZOWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]benzamide
• IUPAC传统名: 3-fluoro-4-methyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]benzamide
• 别名: 3-fluoro-4-methyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.45571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6519809
• LogD (pH = 7.4): 3.651989
• Log P: 3.6519928
• 摩尔折射率: 115.8968 cm^3
• 极化性: 38.898254 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3