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

• ChemBase编号: 629830
• 分子式: C23H25N5OS
• 平均质量: 419.5425
• 单一同位素质量: 419.17798145
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1cc3c(nsn3)cc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H25N5OS/c1-23(2)11-21(24-13-15-4-9-19-20(10-15)27-30-26-19)18-14-25-28(22(18)12-23)16-5-7-17(29-3)8-6-16/h4-10,14,21,24H,11-13H2,1-3H3
• InChIKey: BPPHIERCZAGMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7540607
• LogD (pH = 7.4): 3.3622568
• Log P: 4.6677966
• 摩尔折射率: 120.4629 cm^3
• 极化性: 47.59345 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.2
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4