4-[(2-methoxyphenyl)methyl]-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

• ChemBase编号: 498089
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(Cc2c(OC)cccc2)CC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C21H25N5O2/c1-24-19-13-18(8-7-16(19)14-22-24)23-21(27)26-11-9-25(10-12-26)15-17-5-3-4-6-20(17)28-2/h3-8,13-14H,9-12,15H2,1-2H3,(H,23,27)
• InChIKey: LVBFYXCFJLXPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methoxyphenyl)methyl]-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
• 别名: 4-(2-methoxybenzyl)-N-(1-methyl-1H-indazol-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1760606
• LogD (pH = 7.4): 2.1376104
• Log P: 2.1854222
• 摩尔折射率: 121.7481 cm^3
• 极化性: 42.69067 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.64
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4