N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 515815
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H25FN4O/c1-2-7-14-12-17(23-22-14)19(25)21-13-18(24-10-5-6-11-24)15-8-3-4-9-16(15)20/h3-4,8-9,12,18H,2,5-7,10-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: FQAKAPZIBGCKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9779441
• LogD (pH = 7.4): 2.5828655
• Log P: 2.899606
• 摩尔折射率: 97.4767 cm^3
• 极化性: 36.521923 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.12
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7