5-amino-N-[(3S,5S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 766680
• 分子式: C16H24N8O3
• 平均质量: 376.41356
• 单一同位素质量: 376.19713667
• SMILES: c1(cc([nH]n1)N)C(=O)N[C@H]1C[C@H](N(Cc2nc(no2)CC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)CC)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H24N8O3/c1-3-13-20-14(27-23-13)8-24-7-9(5-11(24)16(26)18-4-2)19-15(25)10-6-12(17)22-21-10/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,26)(H,19,25)(H3,17,21,22)/t9-,11-/m0/s1
• InChIKey: LMAYYEDHPOVFFQ-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768088
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.8618812
• LogD (pH = 7.4): -0.80060124
• Log P: -0.797934
• 摩尔折射率: 98.9923 cm^3
• 极化性: 36.318756 Å^3
• 极化表面积: 155.06 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: 4
• Log P: -2.08
• LOG S: -1.48
• 极化表面积: 155.06 Å^2
• 可自由旋转的化学键: 7