5-(hydroxymethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 462849
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1(ncc(c1)CN(C(=O)c1oc(cc1)CO)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc(o1)CO)C
• InChI: InChI=1S/C18H19N3O4/c1-20(18(23)17-7-6-16(12-22)25-17)10-13-9-19-21(11-13)14-4-3-5-15(8-14)24-2/h3-9,11,22H,10,12H2,1-2H3
• InChIKey: HWVUDQFSEPDRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.640927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1367253
• LogD (pH = 7.4): 1.136756
• Log P: 1.1367567
• 摩尔折射率: 93.4516 cm^3
• 极化性: 35.377926 Å^3
• 极化表面积: 80.73 Å^2