N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 623241
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C(=O)CCOC)C2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C17H27N5O4/c1-5-18-17(25)14-8-12(9-22(14)15(23)6-7-26-4)19-16(24)13-10-21(3)20-11(13)2/h10,12,14H,5-9H2,1-4H3,(H,18,25)(H,19,24)/t12-,14-/m0/s1
• InChIKey: ZDRRQTOMJUPFOS-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-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: (4S)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-N-ethyl-1-(3-methoxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.575312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6732409
• LogD (pH = 7.4): -1.6730968
• Log P: -1.6730946
• 摩尔折射率: 106.8351 cm^3
• 极化性: 36.252193 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: -1.19
• LOG S: -2.16
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7