N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 419671
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@@H]1[C@H](CN(C(=O)CC(C)C)C1)C1CC1
• Canonical SMILES: CC(CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)9-20(27)26-11-15(14-6-7-14)19(12-26)23-21(28)18-10-17(24-25-18)16-5-3-4-8-22-16/h3-5,8,10,13-15,19H,6-7,9,11-12H2,1-2H3,(H,23,28)(H,24,25)/t15-,19+/m1/s1
• InChIKey: BIGNYWHBDRXAHA-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.853647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8458438
• LogD (pH = 7.4): 1.831406
• Log P: 1.8460506
• 摩尔折射率: 106.2305 cm^3
• 极化性: 41.886097 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6