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

• ChemBase编号: 703727
• 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)COc1c(F)cccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-2-23-9-5-6-14(23)11-20-18(24)16-10-13(21-22-16)12-25-17-8-4-3-7-15(17)19/h3-4,7-8,10,14H,2,5-6,9,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GANBIUAUQWYFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.121371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60825735
• LogD (pH = 7.4): 1.1521276
• Log P: 1.9041134
• 摩尔折射率: 94.4971 cm^3
• 极化性: 35.469074 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: 0.77
• LOG S: -2.38
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7