N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxane-4-carboxamide

• ChemBase编号: 583785
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(ncc(c1)CN(C(=O)C1CCOCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1CCOCC1)C
• InChI: InChI=1S/C18H23N3O3/c1-20(18(22)15-6-8-24-9-7-15)12-14-11-19-21(13-14)16-4-3-5-17(10-16)23-2/h3-5,10-11,13,15H,6-9,12H2,1-2H3
• InChIKey: MUXMNJZNMROWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxane-4-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyloxane-4-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4906585
• LogD (pH = 7.4): 1.4906895
• Log P: 1.49069
• 摩尔折射率: 92.4475 cm^3
• 极化性: 35.824486 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.2
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5