N-ethyl-N-(oxan-4-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 843710
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(C(=O)N(CC2CCOCC2)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C15H25N3O2/c1-3-5-13-10-14(17-16-13)15(19)18(4-2)11-12-6-8-20-9-7-12/h10,12H,3-9,11H2,1-2H3,(H,16,17)
• InChIKey: VXEYWZKIMQZLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-propyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.769128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5503479
• LogD (pH = 7.4): 1.5486844
• Log P: 1.5504929
• 摩尔折射率: 80.3562 cm^3
• 极化性: 30.127998 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6