N,1-dimethyl-3-(2-methylpropyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 341819
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1onc(c1)c1ccccn1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)9-14-10-18(24(4)21-14)19(25)23(3)12-15-11-17(22-26-15)16-7-5-6-8-20-16/h5-8,10-11,13H,9,12H2,1-4H3
• InChIKey: KTDLCZANVHVLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3927734
• LogD (pH = 7.4): 2.3928652
• Log P: 2.3928664
• 摩尔折射率: 110.2461 cm^3
• 极化性: 38.34433 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6