N-[2-(dimethylamino)ethyl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 858847
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCCN(C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C16H22N4O3/c1-20(2)8-7-17-16(21)15-9-12(18-19-15)11-23-14-6-4-5-13(10-14)22-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: LMNFADNXSYHFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.123726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.802308
• LogD (pH = 7.4): -0.054871213
• Log P: 0.76770306
• 摩尔折射率: 88.7841 cm^3
• 极化性: 33.51522 Å^3
• 极化表面积: 79.48 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: 2
• Log P: -0.14
• LOG S: -2.71
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8