2-(1H-pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 853353
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C18H25N5O/c1-2-17(23-11-4-8-20-23)18(24)22-10-5-9-21(12-13-22)15-16-6-3-7-19-14-16/h3-4,6-8,11,14,17H,2,5,9-10,12-13,15H2,1H3
• InChIKey: UIPCKMPFFFGIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7731323
• LogD (pH = 7.4): 0.7712077
• Log P: 1.0246654
• 摩尔折射率: 105.0507 cm^3
• 极化性: 36.24878 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5