N,5-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-indazole-3-carboxamide

• ChemBase编号: 771575
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H23N3O2/c1-12-7-8-15-14(11-12)16(19-18-15)17(21)20(2)9-3-5-13-6-4-10-22-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: YXIANGPAHDYDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-indazole-3-carboxamide
• 别名: N,5-dimethyl-N-[3-(tetrahydrofuran-2-yl)propyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.393777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4894776
• LogD (pH = 7.4): 2.4890537
• Log P: 2.4894834
• 摩尔折射率: 87.3788 cm^3
• 极化性: 33.942814 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5