N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 632535
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1CCN(C1)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-6-15-11-18(23(2)22-15)19(25)21-12-14-9-10-24(13-14)17-8-5-4-7-16(17)20/h4-5,7-8,11,14H,3,6,9-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: GUSVLSRTESSOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.440366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.790001
• LogD (pH = 7.4): 2.7901137
• Log P: 2.790115
• 摩尔折射率: 108.9176 cm^3
• 极化性: 36.070576 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6