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

• ChemBase编号: 693044
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c2c(cn1)C(NC(=O)C1=CCCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N3O/c1-14-7-5-11-19(15(14)2)24-20-12-6-10-18(17(20)13-22-24)23-21(25)16-8-3-4-9-16/h5,7-8,11,13,18H,3-4,6,9-10,12H2,1-2H3,(H,23,25)
• InChIKey: AJOQOUPZJUMDIF-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]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561639
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3026485
• LogD (pH = 7.4): 4.302729
• Log P: 4.30273
• 摩尔折射率: 102.1097 cm^3
• 极化性: 38.789463 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.43
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3