N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 661455
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C17H23N7O2/c1-12(16-22-18-11-24(16)8-5-9-26-3)19-17(25)14-10-13(20-21-14)15-6-4-7-23(15)2/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: LZDIHSHWPICRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.366611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.052346803
• LogD (pH = 7.4): 0.047974955
• Log P: 0.052526705
• 摩尔折射率: 100.3053 cm^3
• 极化性: 37.592796 Å^3
• 极化表面积: 102.65 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: 2
• Log P: -0.63
• LOG S: -2.58
• 极化表面积: 102.65 Å^2
• 可自由旋转的化学键: 8