1-(4-methoxyphenyl)-6,6-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 588508
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1nc([nH]c1)C)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c[nH]c(n1)C
• InChI: InChI=1S/C21H27N5O/c1-14-22-11-15(25-14)12-23-19-9-21(2,3)10-20-18(19)13-24-26(20)16-5-7-17(27-4)8-6-16/h5-8,11,13,19,23H,9-10,12H2,1-4H3,(H,22,25)
• InChIKey: XKAYKYQCJYSZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 13.445317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48857492
• LogD (pH = 7.4): 2.100727
• Log P: 2.6102345
• 摩尔折射率: 106.8538 cm^3
• 极化性: 41.702587 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.58
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4