N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 681664
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: N1(C(=O)c2nccnc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2n[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nccnc1)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C16H19N7O3/c1-2-18-15(25)13-7-10(21-14(24)11-3-4-20-22-11)9-23(13)16(26)12-8-17-5-6-19-12/h3-6,8,10,13H,2,7,9H2,1H3,(H,18,25)(H,20,22)(H,21,24)/t10-,13+/m1/s1
• InChIKey: RZVYAQIDBQYZFS-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 132.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.424312
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8005553
• LogD (pH = 7.4): -1.8045586
• Log P: -1.8005018
• 摩尔折射率: 91.4875 cm^3
• 极化性: 34.14372 Å^3

Provided by Chembridge

• 极化表面积: 132.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -3.68
• LOG S: 0.03