N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 689475
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2ncn[nH]2)C1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C17H25N7O3/c1-4-11-5-13(27-23-11)8-24-7-12(6-14(24)16(25)20-10(2)3)21-17(26)15-18-9-19-22-15/h5,9-10,12,14H,4,6-8H2,1-3H3,(H,20,25)(H,21,26)(H,18,19,22)/t12-,14+/m1/s1
• InChIKey: WHTNTMAFMILHSN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: (4R)-1-[(3-ethylisoxazol-5-yl)methyl]-N-isopropyl-4-[(1H-1,2,4-triazol-5-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 6.328752
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.79942137
• LogD (pH = 7.4): -1.3689591
• Log P: -0.676386
• 摩尔折射率: 99.8242 cm^3
• 极化性: 36.97785 Å^3
• 极化表面积: 129.04 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: 7
• 质子供体: 3
• Log P: -1.18
• LOG S: -2.24
• 极化表面积: 129.04 Å^2
• 可自由旋转的化学键: 7