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

• ChemBase编号: 588506
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncn[nH]2)C1)Cc1nc(sc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1csc(n1)C)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H21N7O2S/c1-3-16-14(23)12-4-10(20-15(24)13-17-8-18-21-13)5-22(12)6-11-7-25-9(2)19-11/h7-8,10,12H,3-6H2,1-2H3,(H,16,23)(H,20,24)(H,17,18,21)/t10-,12-/m0/s1
• InChIKey: AZIDIUSXWAEPLF-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.222116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1547153
• LogD (pH = 7.4): -2.0316477
• Log P: -1.1965559
• 摩尔折射率: 93.9944 cm^3
• 极化性: 35.10349 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.89
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6