N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 426854
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-25(13-17-12-18(22-21-17)16-9-10-16)20(27)19-14-26(24-23-19)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,21,22)
• InChIKey: RXEMYIZPAKAAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8951142
• LogD (pH = 7.4): 2.8952339
• Log P: 2.8952353
• 摩尔折射率: 115.9077 cm^3
• 极化性: 38.872387 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.87
• LOG S: -5.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8