3-cyclohexyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 864171
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-22-10-12-23(13-11-22)9-5-8-19-18(24)16-14-20-21-17(16)15-6-3-2-4-7-15/h14-15H,2-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: AQIQPIPAPYMPFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3305782
• LogD (pH = 7.4): 0.42628783
• Log P: 1.5223424
• 摩尔折射率: 98.4488 cm^3
• 极化性: 37.271816 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
• Acid pKa: 10.341662
• 质子受体: 4