N-(2,2-diethyl-3-hydroxypropyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 537606
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC(CO)(CC)CC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(CC(CO)(CC)CC)C
• InChI: InChI=1S/C16H29N3O2/c1-6-9-13-10-14(19(5)17-13)15(21)18(4)11-16(7-2,8-3)12-20/h10,20H,6-9,11-12H2,1-5H3
• InChIKey: ULABFGMGNGDOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-diethyl-3-hydroxypropyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,2-diethyl-3-hydroxypropyl)-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-ethyl-2-(hydroxymethyl)butyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.071468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1261544
• LogD (pH = 7.4): 2.126243
• Log P: 2.1262443
• 摩尔折射率: 96.6491 cm^3
• 极化性: 32.538055 Å^3
• 极化表面积: 58.36 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: 1.06
• LOG S: -2.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8