5-(4-ethylpiperazin-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 843701
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)CC)C)C(=O)NCc1sccc1
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C20H29N5OS/c1-3-24-8-10-25(11-9-24)15-6-7-18-17(13-15)19(22-23(18)2)20(26)21-14-16-5-4-12-27-16/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: SVLIBPNLAPGSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylpiperazin-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-ethylpiperazin-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-ethyl-1-piperazinyl)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52951914
• LogD (pH = 7.4): 1.2386807
• Log P: 2.2409306
• 摩尔折射率: 121.7757 cm^3
• 极化性: 41.687138 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: 1.84
• LOG S: -3.93
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4