N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 587418
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1n(c2c(c1CNC(=O)c1cc(oc1)CN1CCOCC1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1coc(c1)CN1CCOCC1)nn2C
• InChI: InChI=1S/C20H24N4O3/c1-14-3-4-19-17(9-14)18(22-23(19)2)11-21-20(25)15-10-16(27-13-15)12-24-5-7-26-8-6-24/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: ZETIAWRMDZRGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.728524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2658813
• LogD (pH = 7.4): 1.5906049
• Log P: 1.5968095
• 摩尔折射率: 114.4039 cm^3
• 极化性: 39.990685 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5