N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]oxolane-3-carboxamide

• ChemBase编号: 567702
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: C(=O)(C1COCC1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1COCC1
• InChI: InChI=1S/C13H21N3O2/c1-15(13(17)12-5-7-18-10-12)6-3-4-11-8-14-16(2)9-11/h8-9,12H,3-7,10H2,1-2H3
• InChIKey: DOQKELVMCVDNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]oxolane-3-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43486738
• LogD (pH = 7.4): 0.43497014
• Log P: 0.43497145
• 摩尔折射率: 81.127 cm^3
• 极化性: 26.658524 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5