N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 547440
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c[nH]c3c1cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23FN4O/c25-19-7-2-4-10-23(19)29-22-11-5-9-21(18(22)15-27-29)28-24(30)13-12-16-14-26-20-8-3-1-6-17(16)20/h1-4,6-8,10,14-15,21,26H,5,9,11-13H2,(H,28,30)
• InChIKey: VQVHMZJVIPITKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-indol-3-yl)propanamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.926594
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.276862
• LogD (pH = 7.4): 4.2769375
• Log P: 4.2769384
• 摩尔折射率: 115.176 cm^3
• 极化性: 45.15059 Å^3
• 极化表面积: 62.71 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: 3
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.84
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5