N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 718042
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)COCC)CCC2)c1c(F)cccc1
• Canonical SMILES: CCOCc1cc(CNC2CCCc3c2cnn3c2ccccc2F)ccc1OC
• InChI: InChI=1S/C24H28FN3O2/c1-3-30-16-18-13-17(11-12-24(18)29-2)14-26-21-8-6-10-22-19(21)15-27-28(22)23-9-5-4-7-20(23)25/h4-5,7,9,11-13,15,21,26H,3,6,8,10,14,16H2,1-2H3
• InChIKey: PGVNNQBJPXXTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[3-(ethoxymethyl)-4-methoxybenzyl]-1-(2-fluorophenyl)-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): 1.4410921
• LogD (pH = 7.4): 3.078862
• Log P: 4.3123884
• 摩尔折射率: 117.4889 cm^3
• 极化性: 45.30235 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.64
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5