N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxyacetamide

• ChemBase编号: 851895
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c2c(cn1)C(NC(=O)COC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-6-4-8-16(13(12)2)21-17-9-5-7-15(14(17)10-19-21)20-18(22)11-23-3/h4,6,8,10,15H,5,7,9,11H2,1-3H3,(H,20,22)
• InChIKey: QIAUJJDLKYZTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxyacetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.599907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.609207
• LogD (pH = 7.4): 2.6092858
• Log P: 2.6092873
• 摩尔折射率: 91.086 cm^3
• 极化性: 34.910435 Å^3
• 极化表面积: 56.15 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: 2.59
• LOG S: -4.13
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3