N-(3-hydroxypropyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 783074
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C15H19N3O4/c1-21-13-5-2-3-6-14(13)22-10-11-9-12(18-17-11)15(20)16-7-4-8-19/h2-3,5-6,9,19H,4,7-8,10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: QNFBVMUPZSLRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43648165
• LogD (pH = 7.4): 0.42848557
• Log P: 0.43658593
• 摩尔折射率: 81.9227 cm^3
• 极化性: 30.80431 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.23
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8