N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 555987
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: n1n(c2c(c1CNC1Cc3c(C1)cccc3)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC1Cc3c(C1)cccc3)nn2C
• InChI: InChI=1S/C19H21N3/c1-13-7-8-19-17(9-13)18(21-22(19)2)12-20-16-10-14-5-3-4-6-15(14)11-16/h3-9,16,20H,10-12H2,1-2H3
• InChIKey: HNRZACBQGVCQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl[(1,5-dimethyl-1H-indazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68304515
• LogD (pH = 7.4): 2.2032247
• Log P: 3.6860158
• 摩尔折射率: 101.4035 cm^3
• 极化性: 35.85584 Å^3
• 极化表面积: 29.85 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3