N-ethyl-3-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 316083
• 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(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)CC1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-3-22(13-14-7-9-25-10-8-14)19(23)18-12-17(20-21-18)15-5-4-6-16(11-15)24-2/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,20,21)
• InChIKey: AGVZCRPQOOFQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(3-methoxyphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.331968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1493435
• LogD (pH = 7.4): 2.1444967
• Log P: 2.1494226
• 摩尔折射率: 97.7642 cm^3
• 极化性: 38.136463 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: 0.97
• LOG S: -2.53
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6