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

• ChemBase编号: 516116
• 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)CCCC2NCc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H29N5/c1-22(2,3)16-8-10-17(11-9-16)27-20-7-5-6-19(18(20)14-25-27)24-15-21-23-12-13-26(21)4/h8-14,19,24H,5-7,15H2,1-4H3
• InChIKey: VQWBYJFFUXWJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-[(1-methylimidazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-[(1-methyl-1H-imidazol-2-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): 2.2787237
• LogD (pH = 7.4): 3.6298056
• Log P: 3.8182015
• 摩尔折射率: 110.338 cm^3
• 极化性: 42.810383 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 3.14
• LOG S: -5.47
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5