N-(2,1,3-benzoxadiazol-5-ylmethyl)-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 794123
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1cc3c(non3)cc1)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc2c(c1)non2
• InChI: InChI=1S/C23H25N5O/c1-15-4-7-17(8-5-15)28-22-12-23(2,3)11-21(18(22)14-25-28)24-13-16-6-9-19-20(10-16)27-29-26-19/h4-10,14,21,24H,11-13H2,1-3H3
• InChIKey: CEPJOLLZNPGOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6488893
• LogD (pH = 7.4): 3.26993
• Log P: 4.5452833
• 摩尔折射率: 114.6353 cm^3
• 极化性: 45.03908 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.21
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4