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

• ChemBase编号: 784974
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C19H25N3O3/c1-22(10-4-8-15-9-5-11-25-15)19(23)17-13-20-21-18(17)14-6-3-7-16(12-14)24-2/h3,6-7,12-13,15H,4-5,8-11H2,1-2H3,(H,20,21)
• InChIKey: QOIFEGAEWHXXAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4467113
• LogD (pH = 7.4): 2.446492
• Log P: 2.446738
• 摩尔折射率: 97.6093 cm^3
• 极化性: 38.13623 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7