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

• ChemBase编号: 642028
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c2c(cn1)C(NCc1c3c(non3)ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1cccc2c1non2
• InChI: InChI=1S/C22H23N5O/c1-14-9-10-17(11-15(14)2)27-21-8-4-6-19(18(21)13-24-27)23-12-16-5-3-7-20-22(16)26-28-25-20/h3,5,7,9-11,13,19,23H,4,6,8,12H2,1-2H3
• InChIKey: NJHUKTXZINYXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-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): 1.5517612
• LogD (pH = 7.4): 3.1551344
• Log P: 4.471638
• 摩尔折射率: 110.6528 cm^3
• 极化性: 43.115044 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: 4.03
• LOG S: -4.54
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4