N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 721694
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-3-14(17-18-11(2)22-25-17)19-16(23)15-9-12(20-21-15)10-24-13-7-5-4-6-8-13/h4-9,14H,3,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VBPQZMGSIHOQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.328358
• LogD (pH = 7.4): 2.3201447
• Log P: 2.328465
• 摩尔折射率: 92.4998 cm^3
• 极化性: 34.13908 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.18
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7