2-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 654930
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)Nc2c3c(n(n2)C)cccc3N2CCOCC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C21H26N4O3/c1-13(2)18-12-15(14(3)28-18)21(26)22-20-19-16(24(4)23-20)6-5-7-17(19)25-8-10-27-11-9-25/h5-7,12-13H,8-11H2,1-4H3,(H,22,23,26)
• InChIKey: VZGLGVIMHNWCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]furan-3-carboxamide
• 别名: 5-isopropyl-2-methyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.775732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.422721
• LogD (pH = 7.4): 3.4227154
• Log P: 3.4227328
• 摩尔折射率: 122.4476 cm^3
• 极化性: 41.559216 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.64
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4