1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-1,2,3-triazol-1-yl)ethan-1-one

• ChemBase编号: 618391
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)Cn2nncc2)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1ccnn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O2/c24-17-11-21(16-9-14-3-1-2-4-15(14)10-16)7-8-22(12-17)18(25)13-23-6-5-19-20-23/h1-6,16-17,24H,7-13H2
• InChIKey: UMJHLOIEODBZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-1,2,3-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1,2,3-triazol-1-yl)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,3-triazol-1-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.152756
• LogD (pH = 7.4): -0.37871605
• Log P: 0.4681974
• 摩尔折射率: 105.3786 cm^3
• 极化性: 36.02509 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3