N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 408581
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)COCC1OCCC1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)COCC1CCCO1
• InChI: InChI=1S/C18H25N3O4/c1-12(2)25-15-8-4-7-14-17(15)18(20-21(14)3)19-16(22)11-23-10-13-6-5-9-24-13/h4,7-8,12-13H,5-6,9-11H2,1-3H3,(H,19,20,22)
• InChIKey: LOADSQHEGLFHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-(tetrahydrofuran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.945244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1123266
• LogD (pH = 7.4): 2.1122131
• Log P: 2.112331
• 摩尔折射率: 106.8043 cm^3
• 极化性: 37.35586 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.68
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 7