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

• ChemBase编号: 832639
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H29N5/c1-15-23-12-17(26-15)13-24-20-6-5-7-21-19(20)14-25-27(21)18-10-8-16(9-11-18)22(2,3)4/h8-12,14,20,24H,5-7,13H2,1-4H3,(H,23,26)
• InChIKey: KYHBEEUNFTZTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6914372
• LogD (pH = 7.4): 3.2745342
• Log P: 3.7258956
• 摩尔折射率: 110.0328 cm^3
• 极化性: 42.81317 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.46
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5