N-[(2-fluorophenyl)methyl]-5-[(1H-indol-2-ylmethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 343755
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1[nH]c2c(c1)cccc2)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c([nH]1)cccc3)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C25H26FN5O/c1-31-23-11-10-18(27-15-19-12-16-6-3-5-9-22(16)29-19)13-20(23)24(30-31)25(32)28-14-17-7-2-4-8-21(17)26/h2-9,12,18,27,29H,10-11,13-15H2,1H3,(H,28,32)
• InChIKey: VJFWHGIMOYVQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-[(1H-indol-2-ylmethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-[(1H-indol-2-ylmethyl)amino]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-5-[(1H-indol-2-ylmethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.154115
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5523617
• LogD (pH = 7.4): 1.9598927
• Log P: 3.6270118
• 摩尔折射率: 134.5854 cm^3
• 极化性: 47.461464 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.68
• LOG S: -6.52
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6