N-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 562644
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1OCCOC1)CC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-4-18-14(8-12(17-18)7-11(2)3)15(19)16-9-13-10-20-5-6-21-13/h8,11,13H,4-7,9-10H2,1-3H3,(H,16,19)
• InChIKey: SNKCNRRZFFAXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1099342
• LogD (pH = 7.4): 1.1100152
• Log P: 1.1100162
• 摩尔折射率: 91.7188 cm^3
• 极化性: 30.76749 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.97
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6