N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 339038
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1(ncc(c1)C(=O)NC[C@H]1NC[C@H](C1)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H19FN4O2/c1-23-15-5-3-2-4-14(15)21-10-11(7-20-21)16(22)19-9-13-6-12(17)8-18-13/h2-5,7,10,12-13,18H,6,8-9H2,1H3,(H,19,22)/t12-,13-/m0/s1
• InChIKey: YDQPMGSWQLSFPM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.290184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1830485
• LogD (pH = 7.4): -0.6632862
• Log P: 0.8202647
• 摩尔折射率: 84.4194 cm^3
• 极化性: 32.484207 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 1.41
• LOG S: -2.73
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5