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

• ChemBase编号: 670553
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(nc(c1)C)C)C(=O)N[C@H]1C[C@H](N(Cc2cscc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-19-17(24)16-8-14(10-23(16)9-13-5-6-26-11-13)20-18(25)15-7-12(2)21-22(15)3/h5-7,11,14,16H,4,8-10H2,1-3H3,(H,19,24)(H,20,25)/t14-,16-/m0/s1
• InChIKey: PZDSJUBIYAORLH-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50293374
• LogD (pH = 7.4): 0.41914928
• Log P: 0.46203598
• 摩尔折射率: 113.007 cm^3
• 极化性: 38.52662 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: -0.57
• LOG S: -2.76
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6