1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 363393
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cn(nc2)CC)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-21-19(27)17-8-16(13-24(17)11-14-6-5-7-20-9-14)23-18(26)15-10-22-25(4-2)12-15/h5-7,9-10,12,16-17H,3-4,8,11,13H2,1-2H3,(H,21,27)(H,23,26)/t16-,17-/m0/s1
• InChIKey: MZXGCDJUXSJWEM-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92760867
• LogD (pH = 7.4): -0.25187412
• Log P: -0.23064174
• 摩尔折射率: 114.0239 cm^3
• 极化性: 39.030228 Å^3
• 极化表面积: 92.15 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: -1.05
• LOG S: -1.01
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7