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

• ChemBase编号: 347287
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cn(nc2)CC)C1)C1CCN(CC1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C19H32N6O2/c1-4-20-19(27)17-10-15(13-25(17)16-6-8-23(3)9-7-16)22-18(26)14-11-21-24(5-2)12-14/h11-12,15-17H,4-10,13H2,1-3H3,(H,20,27)(H,22,26)/t15-,17-/m0/s1
• InChIKey: PRVHEEZEVQDWTF-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3859577
• LogD (pH = 7.4): -2.3494773
• Log P: -0.7106363
• 摩尔折射率: 117.0193 cm^3
• 极化性: 40.341656 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.79
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6