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

• ChemBase编号: 570037
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(cnn1c1ccccc1)C(NCc1cc3c(non3)cc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2ccc3c(c2)non3)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-22(2)11-20(23-13-15-8-9-18-19(10-15)26-28-25-18)17-14-24-27(21(17)12-22)16-6-4-3-5-7-16/h3-10,14,20,23H,11-13H2,1-2H3
• InChIKey: JYRBVRYRHNQMAL-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-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-6,6-dimethyl-1-phenyl-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): 1.1354679
• LogD (pH = 7.4): 2.7565084
• Log P: 4.031862
• 摩尔折射率: 109.5941 cm^3
• 极化性: 43.27479 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: 4.12
• LOG S: -4.64
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4