N-(3,3-diphenylpropyl)-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 856799
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(22-17-27(26-25-22)16-20-12-7-15-29-20)24-14-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,17,20-21H,7,12-16H2,(H,24,28)
• InChIKey: ZWOZHFRDTBNKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3,3-diphenylpropyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7775114
• LogD (pH = 7.4): 3.7774937
• Log P: 3.7775118
• 摩尔折射率: 123.7884 cm^3
• 极化性: 42.903038 Å^3
• 极化表面积: 69.04 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: 3.04
• LOG S: -6.18
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8