1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 415832
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-19-11-13-25(14-12-22-19)21(28)18-15-26(24-23-18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,27)
• InChIKey: BNHMDDYKJQWHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.620656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1729906
• LogD (pH = 7.4): 2.1729903
• Log P: 2.1729906
• 摩尔折射率: 116.2475 cm^3
• 极化性: 39.738693 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.89
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4