1-(2-phenylethyl)-N-[(4-phenyloxan-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 691726
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-22(21-17-27(26-25-21)14-11-19-7-3-1-4-8-19)24-18-23(12-15-29-16-13-23)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2,(H,24,28)
• InChIKey: RZCQRNLSZXNXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-[(4-phenyloxan-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-[(4-phenyloxan-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-phenylethyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4271224
• LogD (pH = 7.4): 3.4271042
• Log P: 3.4271226
• 摩尔折射率: 124.0757 cm^3
• 极化性: 42.827255 Å^3
• 极化表面积: 69.04 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: 2.62
• LOG S: -5.61
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7