1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 356328
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCCN1CCN(CC1)C)C)C
• InChI: InChI=1S/C17H31N5O/c1-14(2)12-15-13-16(21(4)19-15)17(23)18-6-5-7-22-10-8-20(3)9-11-22/h13-14H,5-12H2,1-4H3,(H,18,23)
• InChIKey: UTBDRYGPWABEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.44237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9908757
• LogD (pH = 7.4): -0.2382531
• Log P: 0.884641
• 摩尔折射率: 106.1166 cm^3
• 极化性: 36.0795 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7