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

• ChemBase编号: 722549
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1(nn(cc1)CC)C(=O)N[C@H]1C[C@H](N(Cc2nc(no2)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)C)NC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C17H25N7O3/c1-4-18-17(26)14-8-12(9-23(14)10-15-19-11(3)22-27-15)20-16(25)13-6-7-24(5-2)21-13/h6-7,12,14H,4-5,8-10H2,1-3H3,(H,18,26)(H,20,25)/t12-,14-/m0/s1
• InChIKey: ZEJLWSMGXUBMDM-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.88
• 极化表面积: 118.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: -1.6

JChem

• 摩尔折射率: 110.3763 cm^3
• 极化性: 36.90783 Å^3
• 极化表面积: 118.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.062732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32130936
• LogD (pH = 7.4): -0.2566856
• Log P: -0.2557962