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

• ChemBase编号: 578592
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C20H27N5O2/c1-3-15-10-17(24-23-15)19(26)22-16-11-18(20(27)21-4-2)25(13-16)12-14-8-6-5-7-9-14/h5-10,16,18H,3-4,11-13H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)/t16-,18-/m0/s1
• InChIKey: QDQSKCDJALMTLF-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.809737
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.002318456
• LogD (pH = 7.4): 1.1711574
• Log P: 1.2584538
• 摩尔折射率: 105.3121 cm^3
• 极化性: 39.91555 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.1
• LOG S: -3.29
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7