N-[(3,4-difluorophenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 636160
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)F)F)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3/c1-14-8-15(2)10-17(9-14)27-22-5-3-4-21(18(22)13-26-27)25-12-16-6-7-19(23)20(24)11-16/h6-11,13,21,25H,3-5,12H2,1-2H3
• InChIKey: JSQWADIYAHYYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(3,4-difluorobenzyl)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.704653
• LogD (pH = 7.4): 4.413599
• Log P: 5.4070196
• 摩尔折射率: 105.0088 cm^3
• 极化性: 39.7417 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.2
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4