N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 764135
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c1(ncoc1C)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: O=C(c1ncoc1C)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C12H14N4O2/c1-7-11(14-6-18-7)12(17)13-5-9-4-10(16-15-9)8-2-3-8/h4,6,8H,2-3,5H2,1H3,(H,13,17)(H,15,16)
• InChIKey: YAYVAKUNCIVLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.774212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30820256
• LogD (pH = 7.4): 0.30832314
• Log P: 0.30832484
• 摩尔折射率: 65.6411 cm^3
• 极化性: 23.952652 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.12
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4