N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 766116
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c1-2-23-8-4-6-15(23)11-20-18(24)17-10-14(21-22-17)12-25-16-7-3-5-13(19)9-16/h3,5,7,9-10,15H,2,4,6,8,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KFFZFSFUJIMDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.121419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60825807
• LogD (pH = 7.4): 1.1521269
• Log P: 1.9041312
• 摩尔折射率: 94.4971 cm^3
• 极化性: 35.468742 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7