N,3,5-trimethyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 573507
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N(Cc1ccon1)C)C
• InChI: InChI=1S/C14H18N4O2/c1-5-7-18-11(3)13(10(2)15-18)14(19)17(4)9-12-6-8-20-16-12/h5-6,8H,1,7,9H2,2-4H3
• InChIKey: JAJTXSIENCCSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: 1-allyl-N-(3-isoxazolylmethyl)-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9313554
• LogD (pH = 7.4): 0.9317648
• Log P: 0.93177
• 摩尔折射率: 88.2695 cm^3
• 极化性: 28.074131 Å^3
• 极化表面积: 64.16 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: 0.71
• LOG S: -2.81
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5