N-(2,3-dihydroxypropyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 833330
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)OC)C)O
• InChI: InChI=1S/C16H21N3O5/c1-19(8-12(21)9-20)16(22)15-6-11(17-18-15)10-24-14-5-3-4-13(7-14)23-2/h3-7,12,20-21H,8-10H2,1-2H3,(H,17,18)
• InChIKey: MEYVBUWEFWVXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-5-(3-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-5-[(3-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.030044926
• LogD (pH = 7.4): -0.030905595
• Log P: -0.030032685
• 摩尔折射率: 87.9165 cm^3
• 极化性: 33.29542 Å^3
• 极化表面积: 107.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.63
• 极化表面积: 107.91 Å^2
• 可自由旋转的化学键: 8