3-(3-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 685671
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-4-2-3-13(11-14)15-12-16(20-19-15)17(22)18-5-6-21-7-9-24-10-8-21/h2-4,11-12H,5-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: SFAHTJMZSFNDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.360412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38945177
• LogD (pH = 7.4): 0.92861664
• Log P: 0.9472958
• 摩尔折射率: 91.919 cm^3
• 极化性: 35.981262 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.34
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6