N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 505492
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(n2nccc2)C1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-2-4-15-9-17(27-23-15)11-21-19(26)14-5-6-18(20-10-14)24-12-16(13-24)25-8-3-7-22-25/h3,5-10,16H,2,4,11-13H2,1H3,(H,21,26)
• InChIKey: TZSQGUOHKZSDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-[3-(pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(3-propylisoxazol-5-yl)methyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.26586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8533802
• LogD (pH = 7.4): 1.9345613
• Log P: 1.9357085
• 摩尔折射率: 113.0634 cm^3
• 极化性: 37.424095 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7