3-(4-fluorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 433359
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN4O/c1-20-8-7-13(10-20)21(2)16(22)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: PFMQNKDNXFIDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-methyl-N-(1-methyl-3-pyrrolidinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89764845
• LogD (pH = 7.4): 0.86876285
• Log P: 1.4479041
• 摩尔折射率: 84.061 cm^3
• 极化性: 32.420486 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3