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

• ChemBase编号: 790415
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2n[nH]cc2)C1)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1n[nH]cc1)CC
• InChI: InChI=1S/C20H27N5O2/c1-3-24(4-2)20(27)18-12-16(22-19(26)17-10-11-21-23-17)14-25(18)13-15-8-6-5-7-9-15/h5-11,16,18H,3-4,12-14H2,1-2H3,(H,21,23)(H,22,26)/t16-,18-/m0/s1
• InChIKey: UDZLBSDXUKVAMB-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.041630562
• LogD (pH = 7.4): 1.3459169
• Log P: 1.4728811
• 摩尔折射率: 105.4895 cm^3
• 极化性: 39.99772 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7