1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 471030
• 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(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)c1ccnc(c1)C)n1cccn1
• InChI: InChI=1S/C18H25N5O/c1-3-17(23-11-4-7-20-23)18(24)22-10-5-9-21(12-13-22)16-6-8-19-15(2)14-16/h4,6-8,11,14,17H,3,5,9-10,12-13H2,1-2H3
• InChIKey: KJEOJDXWBLONBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12535843
• LogD (pH = 7.4): 0.069691986
• Log P: 1.3226826
• 摩尔折射率: 105.5281 cm^3
• 极化性: 35.78671 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4