N-[(2R)-pyrrolidin-2-ylmethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 437925
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: n1(c2ncc(C(=O)NC[C@@H]3NCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC[C@H]1CCCN1
• InChI: InChI=1S/C13H16N6O/c20-13(16-7-11-2-1-5-14-11)10-3-4-12(15-6-10)19-8-17-18-9-19/h3-4,6,8-9,11,14H,1-2,5,7H2,(H,16,20)/t11-/m1/s1
• InChIKey: IDSDUJNKZXNRBT-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.397634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9077094
• LogD (pH = 7.4): -3.5716598
• Log P: -0.6717788
• 摩尔折射率: 86.2899 cm^3
• 极化性: 27.836815 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -1.78
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4