1-[2-(1H-imidazol-2-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 564455
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21(19-7-2-1-6-18(19)20-23-9-10-24-20)26-12-4-11-25(13-14-26)16-17-5-3-8-22-15-17/h1-3,5-10,15H,4,11-14,16H2,(H,23,24)
• InChIKey: UCUPWSCKBPDQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 12.35448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84541434
• LogD (pH = 7.4): 1.2729245
• Log P: 1.5914185
• 摩尔折射率: 116.3574 cm^3
• 极化性: 40.789692 Å^3
• 极化表面积: 65.12 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: -0.17
• LOG S: -1.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4