1-(4-tert-butylphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 544463
• 分子式: C25H35N5
• 平均质量: 405.5789
• 单一同位素质量: 405.28924615
• SMILES: c1(c(n(nc1C)CC)C)CNC1c2c(n(nc2)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C25H35N5/c1-7-29-18(3)21(17(2)28-29)15-26-23-9-8-10-24-22(23)16-27-30(24)20-13-11-19(12-14-20)25(4,5)6/h11-14,16,23,26H,7-10,15H2,1-6H3
• InChIKey: UWFAXOXHUMEJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0627925
• LogD (pH = 7.4): 3.7747884
• Log P: 4.755429
• 摩尔折射率: 136.5527 cm^3
• 极化性: 48.175858 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.61
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5