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

• ChemBase编号: 856537
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C17H20N6O3/c1-25-7-6-23-11-19-22-16(23)10-18-17(24)15-9-14(20-21-15)12-4-3-5-13(8-12)26-2/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,24)(H,20,21)
• InChIKey: GKTGUGHAHAKRPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.353584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.042379387
• LogD (pH = 7.4): 0.03788052
• Log P: 0.04257016
• 摩尔折射率: 97.8762 cm^3
• 极化性: 36.969296 Å^3
• 极化表面积: 106.95 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: 2
• Log P: -0.58
• LOG S: -2.61
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 8