N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 516538
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-3-24-17-11-7-4-8-14(17)12-13-20-19(23)18-15-9-5-6-10-16(15)21-22(18)2/h4,7-8,11H,3,5-6,9-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: JRQTYCMURMPWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9337866
• LogD (pH = 7.4): 2.9338636
• Log P: 2.9338646
• 摩尔折射率: 106.4518 cm^3
• 极化性: 35.85216 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6