N-[3-(cyclopentyloxy)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 591009
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(c1cc(n(n1)C)c1ccccc1)NCCCOC1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-22-18(15-8-3-2-4-9-15)14-17(21-22)19(23)20-12-7-13-24-16-10-5-6-11-16/h2-4,8-9,14,16H,5-7,10-13H2,1H3,(H,20,23)
• InChIKey: WDZOYEFAHVWZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.261444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7961838
• LogD (pH = 7.4): 2.796185
• Log P: 2.7961853
• 摩尔折射率: 105.9003 cm^3
• 极化性: 37.381104 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7