N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 831716
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: N1(C(=O)c2sccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncn[nH]2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccs1)NC(=O)c1[nH]ncn1
• InChI: InChI=1S/C15H18N6O3S/c1-2-16-13(22)10-6-9(19-14(23)12-17-8-18-20-12)7-21(10)15(24)11-4-3-5-25-11/h3-5,8-10H,2,6-7H2,1H3,(H,16,22)(H,19,23)(H,17,18,20)/t9-,10-/m0/s1
• InChIKey: AELZTVBNQKGINL-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-(2-thienylcarbonyl)-4-[(1H-1,2,4-triazol-5-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 6.190284
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6114311
• LogD (pH = 7.4): -1.6237051
• Log P: -0.53295106
• 摩尔折射率: 92.0865 cm^3
• 极化性: 33.770855 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.85
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5