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

• ChemBase编号: 596685
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ncccc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCc1ccccn1)CC2)C
• InChI: InChI=1S/C23H26FN5O/c1-29-21-10-9-19(26-13-11-18-4-2-3-12-25-18)14-20(21)22(28-29)23(30)27-15-16-5-7-17(24)8-6-16/h2-8,12,19,26H,9-11,13-15H2,1H3,(H,27,30)
• InChIKey: PXVJSMPKKBXOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4814165
• LogD (pH = 7.4): 0.5910264
• Log P: 2.709061
• 摩尔折射率: 125.6417 cm^3
• 极化性: 43.14239 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.93
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7