N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 358228
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(n(nc(c1)C)C)C(=O)N[C@H]1C[C@H](N(C(=O)CCOC)C1)C(=O)NCC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C17H27N5O4/c1-5-18-16(24)14-9-12(10-22(14)15(23)6-7-26-4)19-17(25)13-8-11(2)20-21(13)3/h8,12,14H,5-7,9-10H2,1-4H3,(H,18,24)(H,19,25)/t12-,14-/m0/s1
• InChIKey: HINZXDRKFCBGFU-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7532178
• LogD (pH = 7.4): -1.7530951
• Log P: -1.7530936
• 摩尔折射率: 106.7126 cm^3
• 极化性: 36.25356 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.63
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7