1-(2-fluorophenyl)-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 437951
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: n1(c2c(cn1)C(NCc1cc(Cn3nccc3)c(cc1)OC)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C25H26FN5O/c1-32-25-11-10-18(14-19(25)17-30-13-5-12-28-30)15-27-22-7-4-9-23-20(22)16-29-31(23)24-8-3-2-6-21(24)26/h2-3,5-6,8,10-14,16,22,27H,4,7,9,15,17H2,1H3
• InChIKey: QKQVILYTDNXJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-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): 1.3397721
• LogD (pH = 7.4): 2.9638398
• Log P: 4.2321367
• 摩尔折射率: 134.6892 cm^3
• 极化性: 47.253567 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.95
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6