N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 757472
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2n[nH]cc2)C1)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1onc(c1)C)NC(=O)c1n[nH]cc1)CC
• InChI: InChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)16-9-13(20-17(25)15-6-7-19-21-15)10-24(16)11-14-8-12(3)22-27-14/h6-8,13,16H,4-5,9-11H2,1-3H3,(H,19,21)(H,20,25)/t13-,16-/m0/s1
• InChIKey: SRGMNLCKOXREQS-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-1-[(3-methylisoxazol-5-yl)methyl]-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.424396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7418517
• LogD (pH = 7.4): -0.1326617
• Log P: -0.111202285
• 摩尔折射率: 101.4005 cm^3
• 极化性: 37.814182 Å^3
• 极化表面积: 107.36 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: 6
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.75
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7