N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 747332
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C16H19N3O4/c1-21-12-4-2-3-11(7-12)14-8-15(19-18-14)16(20)17-9-13-10-22-5-6-23-13/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: HPMHZNMGDZNQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.358994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9413669
• LogD (pH = 7.4): 0.93681234
• Log P: 0.94144285
• 摩尔折射率: 84.6136 cm^3
• 极化性: 33.318302 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.66
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5