methyl 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 485396
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2/c1-22-16(21)15-12(9-18-19-15)10-20-8-2-3-14(20)11-4-6-13(17)7-5-11/h4-7,9,14H,2-3,8,10H2,1H3,(H,18,19)
• InChIKey: QULZVMTWMNCOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3799542
• LogD (pH = 7.4): 2.6330929
• Log P: 2.7408934
• 摩尔折射率: 81.9816 cm^3
• 极化性: 30.85025 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5