N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 495187
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C(=O)(c1n[nH]cc1)N(Cc1cc(c(cc1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc[nH]n1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C17H23N3O4/c1-12(11-22-2)20(17(21)14-7-8-18-19-14)10-13-5-6-15(23-3)16(9-13)24-4/h5-9,12H,10-11H2,1-4H3,(H,18,19)
• InChIKey: RRIYQVXBWVAREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrazole-3-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.270192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7399936
• LogD (pH = 7.4): 1.7394218
• Log P: 1.7400026
• 摩尔折射率: 91.2465 cm^3
• 极化性: 34.540398 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.05
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8