1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 665551
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cn(nc2)CC)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccsc1)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-19-18(25)16-7-15(11-22(16)9-13-5-6-26-12-13)21-17(24)14-8-20-23(4-2)10-14/h5-6,8,10,12,15-16H,3-4,7,9,11H2,1-2H3,(H,19,25)(H,21,24)/t15-,16-/m0/s1
• InChIKey: ZYCMMZLUBOJAOK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.494864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18461114
• LogD (pH = 7.4): 0.72592205
• Log P: 0.7674726
• 摩尔折射率: 113.2866 cm^3
• 极化性: 38.60248 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7