3-(3-methoxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 405646
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C19H25N3O3/c1-22(10-9-15-7-3-4-11-25-15)19(23)18-13-17(20-21-18)14-6-5-8-16(12-14)24-2/h5-6,8,12-13,15H,3-4,7,9-11H2,1-2H3,(H,20,21)
• InChIKey: BBJGHQZWZLNFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.33578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2938666
• LogD (pH = 7.4): 2.289062
• Log P: 2.2939453
• 摩尔折射率: 97.4432 cm^3
• 极化性: 38.136475 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6