N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 659199
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1[nH]nc(c1)c1ccccn1)CC
• InChI: InChI=1S/C19H26N6O2/c1-4-25(5-2)19(27)17-10-13(12-24(17)3)21-18(26)16-11-15(22-23-16)14-8-6-7-9-20-14/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,21,26)(H,22,23)/t13-,17-/m0/s1
• InChIKey: HNQFHNGZGFBTGY-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-1-methyl-4-{[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.8581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87388736
• LogD (pH = 7.4): 0.36334816
• Log P: 0.4838123
• 摩尔折射率: 103.3617 cm^3
• 极化性: 40.459328 Å^3
• 极化表面积: 94.22 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: -1.08
• LOG S: -2.29
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6