N,1-dimethyl-3-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 553996
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-12(2)15-10-17(23(4)20-15)18(24)22(3)11-14-9-16(21-25-14)13-5-7-19-8-6-13/h5-10,12H,11H2,1-4H3
• InChIKey: KJQPCPOKOGLDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[(3-pyridin-4-ylisoxazol-5-yl)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): 1.8135474
• LogD (pH = 7.4): 1.8183529
• Log P: 1.8184146
• 摩尔折射率: 106.043 cm^3
• 极化性: 36.49574 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.38
• LOG S: -2.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5