N-[2-(4-fluorophenyl)ethyl]-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 564371
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-2-4-19-13-20(25-24-19)21(27)26(15-17-5-3-11-23-14-17)12-10-16-6-8-18(22)9-7-16/h3,5-9,11,13-14H,2,4,10,12,15H2,1H3,(H,24,25)
• InChIKey: BPRNINBKBNPBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-5-propyl-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-propyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.763624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.362128
• LogD (pH = 7.4): 3.431694
• Log P: 3.434535
• 摩尔折射率: 104.3538 cm^3
• 极化性: 38.888218 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8