N-[(2-fluorophenyl)methyl]-1-methyl-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 540688
• 分子式: C26H36FN5O2
• 平均质量: 469.5947432
• 单一同位素质量: 469.28530364
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCC1)N1CCOCC1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C26H36FN5O2/c1-31-23-9-8-20(29-18-26(10-4-5-11-26)32-12-14-34-15-13-32)16-21(23)24(30-31)25(33)28-17-19-6-2-3-7-22(19)27/h2-3,6-7,20,29H,4-5,8-18H2,1H3,(H,28,33)
• InChIKey: LSZRXVBUPKDSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-methyl-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-methyl-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-fluorobenzyl)-1-methyl-5-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5080593
• LogD (pH = 7.4): 0.650156
• Log P: 2.9623902
• 摩尔折射率: 142.4052 cm^3
• 极化性: 50.02606 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 3.52
• LOG S: -4.73
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7