3-ethyl-4-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 315737
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C16H29N5O/c1-5-14-13(3)15(19-18-14)16(22)17-7-6-12(2)21-10-8-20(4)9-11-21/h12H,5-11H2,1-4H3,(H,17,22)(H,18,19)
• InChIKey: GNASQSKAYMJKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.820882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0242364
• LogD (pH = 7.4): -0.30087897
• Log P: 0.95937353
• 摩尔折射率: 91.211 cm^3
• 极化性: 34.24276 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.69
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6