N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 628744
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2nc(C(=O)N[C@@H]3CN(Cc4ccccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-7-4-8-18(23-17)25-13-20-21-14-25)22-16-9-10-24(12-16)11-15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2,(H,22,26)/t16-/m0/s1
• InChIKey: BFAWRCYCWBGOHM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1448545
• LogD (pH = 7.4): 0.6172035
• Log P: 1.30423
• 摩尔折射率: 111.1806 cm^3
• 极化性: 37.405136 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5