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

• ChemBase编号: 446633
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-14-10-11-17(12-15(14)2)24-20-9-5-8-19(18(20)13-22-24)23-21(25)16-6-3-4-7-16/h10-13,16,19H,3-9H2,1-2H3,(H,23,25)
• InChIKey: BRXPPKXDRLJCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4522614
• LogD (pH = 7.4): 4.452341
• Log P: 4.452342
• 摩尔折射率: 101.2338 cm^3
• 极化性: 39.025826 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: 4.17
• LOG S: -6.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3