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

• ChemBase编号: 563577
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1C[C@H](N(Cc2cscc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccsc1)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-13-7-15(22-21-13)17(24)20-14-8-16(18(25)19-4-2)23(10-14)9-12-5-6-26-11-12/h5-7,11,14,16H,3-4,8-10H2,1-2H3,(H,19,25)(H,20,24)(H,21,22)/t14-,16-/m0/s1
• InChIKey: STFQTTILURZGJN-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.809545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.07006764
• LogD (pH = 7.4): 0.99395645
• Log P: 1.0388957
• 摩尔折射率: 102.4179 cm^3
• 极化性: 38.604355 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.22
• LOG S: -3.06
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7