N-[(4-fluorophenyl)methyl]-5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 353291
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CCC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN5O2/c1-26-20-8-7-18(28-10-2-9-27(15-29)11-12-28)13-19(20)21(25-26)22(30)24-14-16-3-5-17(23)6-4-16/h3-6,15,18H,2,7-14H2,1H3,(H,24,30)
• InChIKey: XPOCOVYYVPKFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7742182
• LogD (pH = 7.4): 0.91381454
• Log P: 1.3520985
• 摩尔折射率: 124.9997 cm^3
• 极化性: 42.410145 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.75
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4