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

• ChemBase编号: 759221
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O/c1-23-8-10-24(11-9-23)7-3-6-20-18(25)16-13-21-22-17(16)14-4-2-5-15(19)12-14/h2,4-5,12-13H,3,6-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: DTJBWLVZRIPMTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.698333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3964778
• LogD (pH = 7.4): 0.3605774
• Log P: 1.2796222
• 摩尔折射率: 97.6357 cm^3
• 极化性: 37.63181 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: 0.71
• LOG S: -2.33
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6