N-(2,3-dihydro-1H-inden-2-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 769451
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N3O/c1-12-7-8-17-16(9-12)18(21-20-17)19(23)22(2)15-10-13-5-3-4-6-14(13)11-15/h3-6,12,15H,7-11H2,1-2H3,(H,20,21)
• InChIKey: VELVUDSUJXKSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N,5-dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.260673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2213008
• LogD (pH = 7.4): 3.2213428
• Log P: 3.2214024
• 摩尔折射率: 92.4491 cm^3
• 极化性: 34.5242 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2