6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 768776
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(n2nccc2)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1CC(C1)n1cccn1)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(22-10-3-6-17-5-1-2-9-21-17)16-7-8-19(23-13-16)25-14-18(15-25)26-12-4-11-24-26/h1-2,4-5,7-9,11-13,18H,3,6,10,14-15H2,(H,22,27)
• InChIKey: LAOMCFZWNSSTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(pyrazol-1-yl)azetidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.608457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.634034
• LogD (pH = 7.4): 1.7623745
• Log P: 1.7641608
• 摩尔折射率: 114.6998 cm^3
• 极化性: 38.743774 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7