N-[phenyl(pyridin-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 413646
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C24H21N5O/c30-24(22-18-29(28-27-22)17-7-10-19-8-3-1-4-9-19)26-23(20-11-5-2-6-12-20)21-13-15-25-16-14-21/h1-16,18,23H,17H2,(H,26,30)/b10-7+
• InChIKey: VTSFMSAJRFSJRD-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[phenyl(pyridin-4-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[phenyl(4-pyridinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9995446
• LogD (pH = 7.4): 4.1042466
• Log P: 4.1058264
• 摩尔折射率: 128.5912 cm^3
• 极化性: 44.1836 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7