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

• ChemBase编号: 547040
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-21(6-7-22-8-10-25-11-9-22)18(23)16-13-19-20-17(16)14-4-3-5-15(12-14)24-2/h3-5,12-13H,6-11H2,1-2H3,(H,19,20)
• InChIKey: YLSOUPVNMSDYJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.63693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40340015
• LogD (pH = 7.4): 1.2188368
• Log P: 1.2509707
• 摩尔折射率: 96.9382 cm^3
• 极化性: 37.82184 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 0.09
• LOG S: -3.1
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6