N-[(3S,5S)-5-(ethylcarbamoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 625759
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n[nH]cc2)C1)Cc1cn(nc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)C(C)C)NC(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H27N7O2/c1-4-19-18(27)16-7-14(22-17(26)15-5-6-20-23-15)11-24(16)9-13-8-21-25(10-13)12(2)3/h5-6,8,10,12,14,16H,4,7,9,11H2,1-3H3,(H,19,27)(H,20,23)(H,22,26)/t14-,16-/m0/s1
• InChIKey: PTZRVFMMIPGKBF-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424388
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39640865
• LogD (pH = 7.4): 0.07838916
• Log P: 0.09364004
• 摩尔折射率: 113.915 cm^3
• 极化性: 38.60696 Å^3
• 极化表面积: 107.94 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: 3
• Log P: -2.07
• LOG S: -1.47
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7