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

• ChemBase编号: 542967
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CC)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NC
• InChI: InChI=1S/C22H31N5O/c1-3-25-11-13-26(14-12-25)18-9-10-20-19(15-18)21(22(28)23-2)24-27(20)16-17-7-5-4-6-8-17/h4-8,18H,3,9-16H2,1-2H3,(H,23,28)
• InChIKey: UBDNEBMRVPGECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(4-ethylpiperazin-1-yl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(4-ethylpiperazin-1-yl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(4-ethyl-1-piperazinyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.178126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4410801
• LogD (pH = 7.4): 1.3272489
• Log P: 2.3280492
• 摩尔折射率: 124.8858 cm^3
• 极化性: 43.02818 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: 1.33
• LOG S: -3.32
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4