3-methyl-N-[4-(oxolan-2-yl)butyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 538173
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCCCC1OCCC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCCCC1CCCO1)C
• InChI: InChI=1S/C16H27N3O2/c1-3-10-19-12-15(13(2)18-19)16(20)17-9-5-4-7-14-8-6-11-21-14/h12,14H,3-11H2,1-2H3,(H,17,20)
• InChIKey: XGDRHWAWUURYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[4-(oxolan-2-yl)butyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[4-(oxolan-2-yl)butyl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-[4-(tetrahydro-2-furanyl)butyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9264671
• LogD (pH = 7.4): 1.9266008
• Log P: 1.9266028
• 摩尔折射率: 95.1663 cm^3
• 极化性: 31.885054 Å^3
• 极化表面积: 56.15 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: 1.88
• LOG S: -2.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8