1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 375639
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1occc1
• Canonical SMILES: CC(c1ccc(cc1)n1ncc2c1CCCC2NCc1ccco1)(C)C
• InChI: InChI=1S/C22H27N3O/c1-22(2,3)16-9-11-17(12-10-16)25-21-8-4-7-20(19(21)15-24-25)23-14-18-6-5-13-26-18/h5-6,9-13,15,20,23H,4,7-8,14H2,1-3H3
• InChIKey: JKVRAPCWLHSUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6624053
• LogD (pH = 7.4): 4.3110967
• Log P: 4.7000756
• 摩尔折射率: 105.5504 cm^3
• 极化性: 41.097794 Å^3
• 极化表面积: 42.99 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: 1
• Log P: 4.47
• LOG S: -5.17
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5