N-[(4-fluoro-3-methoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 613565
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)F)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2ccccn2)ccc1F
• InChI: InChI=1S/C20H21FN4O/c1-26-19-11-14(8-9-16(19)21)12-23-17-5-4-6-18-15(17)13-24-25(18)20-7-2-3-10-22-20/h2-3,7-11,13,17,23H,4-6,12H2,1H3
• InChIKey: GBDHEMKTAOGTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluoro-3-methoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(4-fluoro-3-methoxyphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(4-fluoro-3-methoxybenzyl)-1-(2-pyridinyl)-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): 0.69724774
• LogD (pH = 7.4): 2.3888464
• Log P: 3.4565885
• 摩尔折射率: 99.3298 cm^3
• 极化性: 37.523285 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4