N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 792247
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c2cc(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)N(CC)CC)ccn2)cnnc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccnc(c1)n1cnnc1)CC
• InChI: InChI=1S/C18H25N7O2/c1-4-24(5-2)18(27)15-9-14(10-23(15)3)22-17(26)13-6-7-19-16(8-13)25-11-20-21-12-25/h6-8,11-12,14-15H,4-5,9-10H2,1-3H3,(H,22,26)/t14-,15+/m1/s1
• InChIKey: KIIBISVOADKFAB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.6275625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1656086
• LogD (pH = 7.4): -0.878846
• Log P: -0.7621285
• 摩尔折射率: 113.8827 cm^3
• 极化性: 38.26673 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.06
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6