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

• ChemBase编号: 731282
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CC)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN5O/c1-3-27-10-12-28(13-11-27)18-8-9-20-19(14-18)21(25-26(20)2)22(29)24-15-16-4-6-17(23)7-5-16/h4-7,18H,3,8-15H2,1-2H3,(H,24,29)
• InChIKey: QGDDJMLWCJZJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-ethyl-1-piperazinyl)-N-(4-fluorobenzyl)-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): -0.29970032
• LogD (pH = 7.4): 1.4684994
• Log P: 2.470751
• 摩尔折射率: 125.1022 cm^3
• 极化性: 42.68864 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.2
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4