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

• ChemBase编号: 856895
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c2c(cn1)C(NCc1c3c(non3)ccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1cccc2c1non2
• InChI: InChI=1S/C23H25N5O/c1-15-7-4-5-10-20(15)28-21-12-23(2,3)11-19(17(21)14-25-28)24-13-16-8-6-9-18-22(16)27-29-26-18/h4-10,14,19,24H,11-13H2,1-3H3
• InChIKey: HOKJGEVBMSXNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-6,6-dimethyl-1-(2-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): 1.5788116
• LogD (pH = 7.4): 3.1401584
• Log P: 4.5452833
• 摩尔折射率: 114.6353 cm^3
• 极化性: 45.04162 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: -4.65
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4