5-(4-formylpiperazin-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 571628
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-25-20-8-7-18(27-13-11-26(16-28)12-14-27)15-19(20)21(24-25)22(29)23-10-9-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,23,29)
• InChIKey: WLGYPVDUHMMMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-formylpiperazin-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-formylpiperazin-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-formyl-1-piperazinyl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28349823
• LogD (pH = 7.4): 1.37072
• Log P: 1.438098
• 摩尔折射率: 124.6729 cm^3
• 极化性: 42.71696 Å^3
• 极化表面积: 70.47 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: 1.61
• LOG S: -3.71
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5