N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 407257
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2n[nH]cc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1cc[nH]n1)CC
• InChI: InChI=1S/C17H25N7O2/c1-3-23(4-2)17(26)14-9-12(21-16(25)13-5-6-20-22-13)10-24(14)11-15-18-7-8-19-15/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,22)(H,21,25)/t12-,14-/m0/s1
• InChIKey: YPKSJZKGFNBEGU-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.4241295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2390941
• LogD (pH = 7.4): -0.60310376
• Log P: -0.57242256
• 摩尔折射率: 97.7713 cm^3
• 极化性: 36.859783 Å^3
• 极化表面积: 110.01 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: -1.62
• LOG S: -1.75
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7