N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]cyclobutanecarboxamide

• ChemBase编号: 629082
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1(nc(c2c1cccc2N1CCOCC1)NC(=O)C1CCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O2/c23-16-6-2-7-17(14-16)27-19-9-3-8-18(26-10-12-29-13-11-26)20(19)21(25-27)24-22(28)15-4-1-5-15/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,24,25,28)
• InChIKey: VHKNEIADWHFACA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.301068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1667147
• LogD (pH = 7.4): 4.1666684
• Log P: 4.1667204
• 摩尔折射率: 111.6436 cm^3
• 极化性: 42.70248 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4