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

• ChemBase编号: 644774
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-8-23-12-16(13(2)20-23)18(24)22(3)11-15-9-17(21-25-15)14-6-5-7-19-10-14/h5-7,9-10,12H,4,8,11H2,1-3H3
• InChIKey: OFBKRBJUQJNBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-1-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-1-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazole-4-carboxamide
• 别名: N,3-dimethyl-1-propyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5180734
• LogD (pH = 7.4): 1.5340139
• Log P: 1.5342218
• 摩尔折射率: 106.2367 cm^3
• 极化性: 36.496853 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: 1.5
• LOG S: -2.96
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6