N-butyl-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 413276
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1n[nH]c(c1)COc1ccccc1)CC
• InChI: InChI=1S/C17H23N3O2/c1-3-5-11-20(4-2)17(21)16-12-14(18-19-16)13-22-15-9-7-6-8-10-15/h6-10,12H,3-5,11,13H2,1-2H3,(H,18,19)
• InChIKey: DNTQTCBXTIGMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-butyl-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-butyl-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.084415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1287704
• LogD (pH = 7.4): 3.1279073
• Log P: 3.1287825
• 摩尔折射率: 87.8207 cm^3
• 极化性: 33.13576 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8