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

• ChemBase编号: 492020
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(23-14-19-15-24-26-21(19)18-11-5-2-6-12-18)20-16-28(27-25-20)13-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-12,15-16H,7,10,13-14H2,(H,23,29)(H,24,26)
• InChIKey: YUVXYYXVIYWZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.581929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9997182
• LogD (pH = 7.4): 3.9998057
• Log P: 3.9998324
• 摩尔折射率: 123.9543 cm^3
• 极化性: 43.257942 Å^3
• 极化表面积: 88.49 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: 3.06
• LOG S: -6.03
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8