N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545394
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H19FN4O2/c1-23-13-4-2-10(3-5-13)14-7-15(21-20-14)16(22)19-9-12-6-11(17)8-18-12/h2-5,7,11-12,18H,6,8-9H2,1H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1
• InChIKey: SXXIVRBXRSZHBU-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.559946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0108109
• LogD (pH = 7.4): -0.49353328
• Log P: 0.6242912
• 摩尔折射率: 84.3868 cm^3
• 极化性: 33.13963 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 0.03
• LOG S: -2.86
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5