N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 741783
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn(cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1nc(ccc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-20-19(27)17-10-15(22-18(26)16-8-9-24(3)23-16)12-25(17)11-14-7-5-6-13(2)21-14/h5-9,15,17H,4,10-12H2,1-3H3,(H,20,27)(H,22,26)/t15-,17+/m1/s1
• InChIKey: ZTUDHCWIHRZYOC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• 别名: (4R)-N-ethyl-4-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-1-[(6-methylpyridin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.190232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2907382
• LogD (pH = 7.4): 0.0058198036
• Log P: 0.0112427
• 摩尔折射率: 112.9726 cm^3
• 极化性: 38.960472 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.74
• LOG S: -0.42
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6