N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 715196
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)c1ccccc1)CCCC1CCCO1
• InChI: InChI=1S/C19H25N3O2/c1-21(12-6-10-16-11-7-13-24-16)19(23)18-14-17(20-22(18)2)15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3
• InChIKey: XUMDOHDUKDOGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[3-(oxolan-2-yl)propyl]-5-phenylpyrazole-3-carboxamide
• 别名: N,1-dimethyl-3-phenyl-N-[3-(tetrahydrofuran-2-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6480725
• LogD (pH = 7.4): 2.6480863
• Log P: 2.6480865
• 摩尔折射率: 106.2396 cm^3
• 极化性: 37.385567 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6