N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 602757
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3sccc3)C2)C(=O)NCC)n(ncc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H23N5O2S/c1-3-18-16(23)15-9-12(10-22(15)11-13-5-4-8-25-13)20-17(24)14-6-7-19-21(14)2/h4-8,12,15H,3,9-11H2,1-2H3,(H,18,23)(H,20,24)/t12-,15-/m0/s1
• InChIKey: RVDZWHBWIKBNAQ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.423912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7154929
• LogD (pH = 7.4): 0.39191598
• Log P: 0.46310523
• 摩尔折射率: 108.1996 cm^3
• 极化性: 36.77381 Å^3
• 极化表面积: 79.26 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: -1.03
• LOG S: -2.27
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6