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

• ChemBase编号: 531648
• 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)C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-12-14-27(15-13-25)18-8-9-20-19(16-18)21(24-26(20)2)22(28)23-11-10-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3,(H,23,28)
• InChIKey: GTGYKOCDUNVSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3373219
• LogD (pH = 7.4): 1.436742
• Log P: 2.2599022
• 摩尔折射率: 124.8922 cm^3
• 极化性: 43.02929 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: -4.0
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5