N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 706811
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)13-7-12(22-23-13)15(26)24(8-10-3-5-20-6-4-10)9-11-1-2-14(25)21-11/h3-7,11H,1-2,8-9H2,(H,21,25)(H,22,23)/t11-/m0/s1
• InChIKey: BAFJCJKOQZCXSD-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46433303
• LogD (pH = 7.4): 0.5262273
• Log P: 0.5745557
• 摩尔折射率: 86.5112 cm^3
• 极化性: 31.510427 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -1.65
• LOG S: -0.48
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6