N-(3-methoxyphenyl)-1-(2-{[(1-methyl-1H-pyrrol-2-yl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 820814
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnn(c1)CCNCc1n(ccc1)C)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNCc1cccn1C
• InChI: InChI=1S/C18H22N6O2/c1-23-9-4-6-15(23)12-19-8-10-24-13-17(21-22-24)18(25)20-14-5-3-7-16(11-14)26-2/h3-7,9,11,13,19H,8,10,12H2,1-2H3,(H,20,25)
• InChIKey: MLQLHWYKHVCSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.431169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8376526
• LogD (pH = 7.4): 0.85300964
• Log P: 1.9239249
• 摩尔折射率: 111.8131 cm^3
• 极化性: 37.44028 Å^3
• 极化表面积: 86.0 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: 7
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.42
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7