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

• ChemBase编号: 536448
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2S/c1-13-5-7-18(28-13)16-10-17(24-23-16)20(27)25(11-14-4-2-3-9-21-14)12-15-6-8-19(26)22-15/h2-5,7,9-10,15H,6,8,11-12H2,1H3,(H,22,26)(H,23,24)/t15-/m0/s1
• InChIKey: AYXYNYQOHULHGK-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8305889
• LogD (pH = 7.4): 1.8366055
• Log P: 1.8484133
• 摩尔折射率: 107.0977 cm^3
• 极化性: 41.58518 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: -0.91
• LOG S: -1.32
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6