1-(2-methylpyridin-4-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane

• ChemBase编号: 738757
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H25N5O/c1-18-15-21(7-9-23-18)25-10-4-11-26(14-13-25)22(28)20-6-2-5-19(16-20)17-27-12-3-8-24-27/h2-3,5-9,12,15-16H,4,10-11,13-14,17H2,1H3
• InChIKey: LOFSTZFOZMPZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[3-(pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68740875
• LogD (pH = 7.4): 0.8824782
• Log P: 2.1354687
• 摩尔折射率: 122.2944 cm^3
• 极化性: 41.394787 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: 1.12
• LOG S: -2.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4